17957919 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 8 8 8 7 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 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 11 24 12 24 37 24 25 38 25 8 9 13 10 12 11 14 11 15 16 17 26 18 27 28 29 30 19 20 18 31 32 21 33 22 34 23 35 23 36 25 1 1 2 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 36 37 38 4.9889 4.3211 4.6318 3.3426 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 6.6353 6.2781 7.6138 7.2566 7.9244 4.3211 8.903 2.866 2.866 6.2619 6.8819 6.2619 1.4631 1.4631 6.4427 5.864 8.0279 7.4492 4.2177 9.8203 1.6287 -2.6261 3.3236 2.1668 -3.6572 -1.9624 -0.6265 -0.9313 0.3735 -0.1265 0.6782 -1.8818 -1.1265 0.8735 -0.1265 -2.088 -0.6265 0.3735 -1.3437 -3.0385 -1.5499 -3.2447 -2.5004 2.373 -2.7066 -1.7465 1.4935 -0.7465 -0.1265 0.4935 -0.9365 0.6835 -0.7544 -3.5 -1.0884 -3.834 3.785 -3.785 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 8 9 9 10 13 14 16 16 17 19 20 21 22 8 9 13 10 11 14 11 17 18 19 20 18 21 22 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 542 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A38000000000000000000000000000001600000003C400000000000005801F000001E00000800000C0CC19E043ECEB30C1E00A803B4F74C0482882037622008D821BD6CD81E26F2C4B5BB85732866C019DCF9879AC9F09E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-carboxyoxy-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-carboxyoxy-2-methyl-3-indolizinyl)-oxomethyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-carboxyoxy-2-methylindolizine-3-carbonyl)benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-carboxyoxy-2-methylindolizine-3-carbonyl)benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-carboxyoxy-2-methyl-indolizin-3-yl)carbonylbenzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-carboxyoxy-2-methyl-indolizine-3-carbonyl)benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H13NO6/c1-10-14(15(20)11-5-7-12(8-6-11)17(21)22)19-9-3-2-4-13(19)16(10)25-18(23)24/h2-9H,1H3,(H,21,22)(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WSZMGQXALUEVBO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.07428713 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H13NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N2C=CC=CC2=C1OC(=O)O)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=C1OC(=O)O)C(=O)C3=CC=C(C=C3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.07428713 25 0 0 0 0 0 0 0 1 -1