5922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 7 8 9 14 9 7 8 5 6 9 7 10 8 11 12 13 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 3.732 2 2.866 2.866 2 3.732 2 3.732 2.866 1.4631 4.269 1.4631 4.269 3.732 1.44 1.44 -2.06 -0.06 -0.56 -0.56 -1.56 -1.56 0.94 -0.25 -0.25 -1.87 -1.87 2.06 8 8 8 8 8 8 3 3 4 4 5 6 7 8 5 6 7 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 108 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 00000371806230000000000000000000000000000000000000002C0000000000000000018000001E00000800000C00C19A043C8892081200A80230F74C0082802035022008D821386CD8082672C0959184710864C001C8D9863400000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isonicotinic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-pyridinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyridine-4-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyridine-4-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyridine-4-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isonicotinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TWBYWOBDOCUKOW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 123.032028402 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H5NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 123.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN=CC=C1C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN=CC=C1C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 123.032028402 9 0 0 0 0 0 0 0 1 -1