{"uid":"cap_p2PicI0A09pTkrckCn7z3","slug":"oneshotagent-compound-properties-lookup-246ba15d","name":"OneShotAgent Compound Properties Lookup","description":"Give the computed molecular descriptors of a chemical compound by its compound identifier (CID) or InChIKey.","url":"https://win.oneshotagent.com/v1/tools/lookup/compound-properties?utm_source=zero.xyz","method":"POST","headers":{},"bodySchema":{"type":"object","properties":{"cid":{"type":"integer","description":"The compound identifier (CID), for example 2244. From 1 to 999999999."},"inchikey":{"type":"string","description":"The standard InChIKey of the compound, for example BSYNRYMUTXBXSQ-UHFFFAOYSA-N. Exactly 27 characters. An InChIKey is 14 capitals, a hyphen, 10 capitals, a hyphen and one capital."}}},"responseSchema":{"type":"json","example":{"compound":{"cid":2244,"tpsa":63.6,"xlogp":1.2,"inchikey":"BSYNRYMUTXBXSQ-UHFFFAOYSA-N","page_url":"https://pubchem.ncbi.nlm.nih.gov/compound/2244","complexity":212,"exact_mass":180.04225873,"iupac_name":"2-acetyloxybenzoic acid","heavy_atoms":13,"hbond_donors":1,"formal_charge":0,"hbond_acceptors":4,"rotatable_bonds":3,"molecular_weight":180.16,"molecular_formula":"C9H8O4"}}},"example":null,"exampleRequest":null,"tags":["x402"],"displayCostAmount":"0.005","displayCostAsset":"USDC","priceDynamic":false,"priceHint":null,"priceStatus":"priced","priceSource":"probe","requiresHandshake":false,"reviewCount":0,"rating":{"score":"0.00","successRate":"0.00","reviews":0,"stars":null,"state":"unrated"},"availabilityStatus":"unknown","priceObserved":null,"sessionDeposit":null,"pricing":{"kind":"static","summary":"$0.005/call","primary":{"kind":"static","protocol":"x402","network":"base","amountUsd":"0.005","per":"call","confidence":"exact"},"accepted":[{"kind":"static","protocol":"x402","network":"base","amountUsd":"0.005","per":"call","confidence":"exact"}]},"paymentMethods":[{"uid":"pm_cwktRAGahThZZTDzuUsCL","protocol":"x402","methodType":"crypto","chain":"base","mode":"charge","costAmount":"0.005","costPer":"request","priority":0,"asset":"0x833589fCD6eDb6E08f4c7C32D4f71b54bdA02913","unit":"request","depositMicros":null,"planRef":null}],"brandName":null,"brandSlug":null,"brandBaseUrl":null,"brandDocsUrl":null,"whatItDoes":"Returns computed molecular descriptors and physicochemical properties for a chemical compound identified by PubChem CID or InChIKey.","exampleAgentPrompt":"Can you fetch the computed molecular descriptors for aspirin — its PubChem CID is 2244? I need things like molecular weight, LogP, and hydrogen bond counts.","exampleUseCases":[{"title":"Drug-likeness screening for lead compound","prompt":"I have a candidate molecule with InChIKey BSYNRYMUTXBXSQ-UHFFFAOYSA-N — can you pull its molecular descriptors so I can check if it passes Lipinski's rule of five?"},{"title":"Cheminformatics pipeline enrichment","prompt":"Look up the physicochemical properties for PubChem CID 5793 — I need the molecular formula, molecular weight, TPSA, and rotatable bond count for my dataset."},{"title":"Quick compound property check","prompt":"What are the computed molecular properties for the compound with InChIKey HEFNNWSXXWATRW-UHFFFAOYSA-N? I'm trying to get its LogP and hydrogen bond donor and acceptor counts."}],"resultDescription":"A set of computed molecular descriptors for the specified compound, including properties such as molecular weight, molecular formula, XLogP, TPSA (topological polar surface area), hydrogen bond donor count, hydrogen bond acceptor count, rotatable bond count, exact molecular mass, and complexity — sourced from PubChem's computed properties database.","failureModes":["Invalid or out-of-range CID (not between 1 and 999999999) returns an error","Malformed InChIKey (not exactly 27 characters in the correct format) returns a validation error","Unknown CID or InChIKey not found in PubChem returns a not-found error","Neither CID nor InChIKey provided results in a missing parameter error","Payment failure via x402 protocol returns a payment required error"],"whenToPreferThis":"Use this endpoint when you need fast, reliable retrieval of computed physicochemical and molecular descriptors for a known chemical compound identified by its PubChem CID or standard InChIKey. Prefer this over manual PubChem API calls when operating in an agentic, x402-payment-enabled workflow that requires pay-per-use access without API key management. Ideal for drug discovery pipelines, Lipinski rule-of-five checks, and cheminformatics enrichment tasks.","instructions":null,"reviewSummary":null,"reviewSummaryHighlights":null,"reviewSummaryConcerns":null,"reviewSummaryGeneratedAt":null,"activationCount":0,"lastUsedAt":null,"lastSuccessfullyRanAt":null,"lastHealthCheckAt":"2026-10-29T07:21:20.519Z","isFirstParty":false,"canonicalSlug":"oneshotagent-compound-properties-lookup-246ba15d"}