53224533 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 33 34 35 36 37 38 8 8 8 7 6 6 6 6 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 1 1 2 2 3 4 4 5 5 5 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 23 7 9 22 38 22 6 19 6 8 10 12 8 13 24 11 25 26 14 27 15 16 17 22 14 28 29 20 30 21 31 18 32 19 33 34 23 35 23 36 37 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 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 33 34 35 36 37 38 4.5981 3.732 4.5981 7.1962 6.3301 6.3301 5.4641 5.4641 4.5981 7.1962 3.732 5.4641 6.3301 7.1962 3.732 2.866 5.4641 6.3301 7.1962 2.866 2 4.5981 2 4.9272 4.8101 5.2087 7.7331 6.3301 7.7331 4.269 2.866 4.9272 6.3301 7.7331 2.866 1.4631 1.4631 3.1951 -1 2.5 1 2.5 1 2 -0.5 0.5 -2 0.5 -2.5 2.5 -1 -0.5 -3.5 -2 3.5 4 3.5 -4 -2.5 2 -3.5 0.81 -2.5826 -1.8923 0.81 -1.62 -0.81 -3.81 -1.38 3.81 4.62 3.81 -4.62 -2.19 -3.81 2.19 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 7 10 11 11 12 13 15 16 17 18 20 21 6 19 8 10 12 8 13 14 15 16 17 14 20 21 18 19 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 381 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A30000000000000000000000000000000000000003C608000000000000001D000001E00000800000C0CE19E063C8E92081600A80334F74C0082882035222008D8213E6CD80C26FAC4B59B8679A8E6C011C8F9C7B8D9F28E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-benzyloxyphenyl)pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-phenylmethoxyphenyl)-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-benzoxyphenyl)nicotinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H15NO3/c21-19(22)17-10-5-11-20-18(17)15-8-4-9-16(12-15)23-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NIWOLYHSNAFJOB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.10519334 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H15NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=C(C=CC=N3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=C(C=CC=N3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 305.10519334 23 0 0 0 0 0 0 0 1 -1