69708271 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 8 8 8 8 7 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 2 3 3 4 5 5 5 6 6 7 7 8 8 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 9 32 10 22 35 22 6 7 11 8 10 9 12 9 13 14 15 23 16 24 25 26 27 17 18 16 28 29 19 30 20 31 21 33 21 34 22 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 4.9889 4.3211 9.2136 9.5708 3.732 4.6783 3.732 5.2619 4.6783 4.9889 2.866 2.866 6.2619 5.9674 2 2 6.2781 6.6353 7.2566 7.6138 7.9244 8.903 2.866 2.866 6.2619 6.8819 6.2619 1.4631 1.4631 5.864 6.4427 4.5749 7.4492 8.0279 9.8203 2.4761 -1.7787 -2.8098 -1.1149 0.2209 -0.0838 1.2209 0.7209 1.5256 -1.0344 -0.2791 1.7209 0.7209 -1.2406 0.2209 1.2209 -2.1911 -0.4963 -2.3973 -0.7025 -1.653 -1.8592 -0.8991 2.3409 0.1009 0.7209 1.3409 -0.0891 1.5309 -2.6526 0.093 2.9376 -2.9866 -0.241 -2.9376 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 7 7 8 11 12 14 14 15 17 18 19 20 6 7 11 8 9 12 9 15 16 17 18 16 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 444 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A38000000000000000000000000000001600000003C400000000000005801F000001E00000800000C0CC19E043ECEB30C1A00A803B4F74C0482802037622008D821BD6CD80A26F2D295B384710866C019D8D9879AC9F09E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-hydroxy-2-methyl-indolizine-3-carbonyl)benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(1-hydroxy-2-methyl-3-indolizinyl)-oxomethyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-methyl-1-oxidanyl-indolizin-3-yl)carbonylbenzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-hydroxy-2-methyl-indolizine-3-carbonyl)benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H13NO4/c1-10-14(18-9-3-2-4-13(18)15(10)19)16(20)11-5-7-12(8-6-11)17(21)22/h2-9,19H,1H3,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NZCRYHBQRLVINP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.08445790 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H13NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N2C=CC=CC2=C1O)C(=O)C3=CC=C(C=C3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N2C=CC=CC2=C1O)C(=O)C3=CC=C(C=C3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.08445790 22 0 0 0 0 0 0 0 1 -1