6919 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 6 6 6 6 6 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 4 7 8 12 8 5 8 6 9 7 10 11 1 1 1 1 2 2 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 2.809 4.777 5.3122 3.618 3.309 2.309 2 4.5691 3.6734 1.9446 1.4103 5.3667 -0.3239 -1.0233 0.624 0.2638 1.2149 1.2149 0.2638 -0.0452 1.7165 1.7165 0.0723 -1.2149 8 8 8 8 8 1 1 4 5 6 4 7 5 6 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603000000000000000000000000000000120000000000000000000000000018000001A00000800000804A09002300C800006408800A8D288020208002420000888014608C80D263284351E825920A4C0110BB9868826000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 furan-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-furancarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 furan-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 furan-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 furan-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-furoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SMNDYUVBFMFKNZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 112.016043985 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 112.08 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=COC(=C1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=COC(=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 112.016043985 8 0 0 0 0 0 0 0 1 -1