53224534 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 6 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 6 9 23 38 23 8 19 7 8 11 7 12 24 14 10 25 26 15 16 13 27 13 28 29 17 30 20 31 21 32 18 33 19 23 34 22 35 22 36 37 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 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 5.4641 12.3923 11.5263 9.7942 8.0622 6.3301 7.1962 8.9282 4.5981 3.732 8.0622 6.3301 7.1962 8.9282 2.866 3.732 9.7942 10.6603 10.6603 2 2.866 2 11.5263 7.1962 4.1996 4.9966 8.5991 5.7932 7.1962 8.3913 2.866 4.269 9.7942 11.1972 1.4631 2.866 1.4631 12.9292 -0.25 0.75 2.25 -0.75 -0.75 -0.75 -0.25 -0.25 -0.75 -0.25 -1.75 -1.75 -2.25 0.75 -0.75 0.75 1.25 0.75 -0.25 -0.25 1.25 0.75 1.25 0.37 -1.225 -1.225 -2.06 -2.06 -2.87 1.06 -1.37 1.06 1.87 -0.56 -0.56 1.87 1.06 1.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 8 10 10 11 12 14 15 16 17 18 20 21 8 19 7 11 7 12 14 15 16 13 13 17 20 21 18 19 22 22 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 00000371C07A30000000000000000000000000000000000000003C608000000000000001D000001E00000800000C0CE19E063C8E92081600A80334F74C0082882035222008D8213E6CD80C26FAC4B59B8679A8E6C011C8F9C7B8D9F39E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(3-benzyloxyphenyl)pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(3-phenylmethoxyphenyl)-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(3-benzoxyphenyl)nicotinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H15NO3/c21-19(22)16-9-10-18(20-12-16)15-7-4-8-17(11-15)23-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZFTMYOJNFOEMLZ-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=NC=C(C=C3)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=NC=C(C=C3)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