68897461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 19 19 19 12 19 18 32 18 6 17 7 9 10 8 11 8 20 21 13 22 14 23 15 18 13 14 24 25 16 26 17 27 28 29 30 31 1 1 1 1 2 1 2 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 7 5 20 8 6 21 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8.9282 2 3.732 3.732 6.3301 3.732 5.4641 4.5981 7.1962 6.3301 2.866 8.0622 8.0622 7.1962 2 2 2.866 2.866 9.7942 5.4641 4.5981 7.1962 5.7932 8.5991 7.1962 1.4631 1.4631 2.866 9.4842 10.3312 10.1042 2 1.44 1.44 1.44 -1.56 -0.06 -0.56 -0.56 -0.06 -0.56 0.94 -0.06 0.94 -0.06 1.44 -0.56 -1.56 -2.06 0.94 0.94 -1.18 0.56 -1.18 1.25 -0.37 2.06 -0.25 -1.87 -2.68 0.4031 0.63 1.4769 2.06 8 8 8 8 8 1 8 8 8 8 8 8 8 4 4 5 5 6 7 9 10 11 12 12 15 16 6 17 9 10 11 8 13 14 15 13 14 16 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 321 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07230000000000000000000000000000000000000003C400000000000000001C000001E00000800000C0CC19E063E8E92081600A80334F74C0082882035222008D8213E6CD80C26FAC4B59B8471A866C011C8F9C798D1020E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-methoxyphenyl)vinyl]pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-methoxyphenyl)ethenyl]-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-methoxyphenyl)vinyl]nicotinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H13NO3/c1-19-12-7-4-11(5-8-12)6-9-14-13(15(17)18)3-2-10-16-14/h2-10H,1H3,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WKDHIRWBAQNUSX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.08954328 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H13NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C=CC2=C(C=CC=N2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C=CC2=C(C=CC=N2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.08954328 19 0 0 0 1 0 1 0 1 -1