5161709 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 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 15 15 16 17 18 18 19 20 20 20 21 21 21 17 20 14 33 14 6 8 11 7 8 9 7 10 14 22 12 13 15 23 16 24 17 25 18 26 16 27 28 19 19 29 30 21 31 32 34 35 36 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 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 8.2619 4.3211 5.9674 3.732 5.2619 3.732 4.6783 4.6783 6.2619 2.866 2.866 6.7619 6.7619 4.9889 2 2 7.7619 7.7619 8.2619 9.2619 9.7619 4.8709 2.866 2.866 6.4519 6.4519 1.4631 1.4631 8.0719 8.8819 9.8445 9.1542 4.5137 9.2249 10.0719 10.2988 -1.9774 2.2542 1.7161 -0.7454 -0.2454 0.2546 0.5593 -1.0501 -0.2454 0.7546 -1.2454 -1.1114 0.6206 1.5098 0.2546 -0.7454 -1.1114 0.6206 -0.2454 -1.9774 -2.8435 -1.6395 1.3746 -1.8654 -1.6484 1.1576 0.5646 -1.0554 1.1576 -0.2454 -1.7654 -1.3669 2.8435 -3.1535 -3.3804 -2.5335 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 5 5 6 6 9 9 10 11 12 13 15 17 18 6 8 11 7 8 7 10 12 13 15 16 17 18 16 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 373 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371C07A30000000000000000000000000000001600000003C400000000000005801F000001E00000800000C0CE19E063ECEB30C1E00A80334F74C0082882035222008D8213E6CD80C26FAC4B59B8679A8E6C011C8F947BCD8F28E80000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethoxyphenyl)indolizine-1-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethoxyphenyl)-1-indolizinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethoxyphenyl)indolizine-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethoxyphenyl)indolizine-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-ethoxyphenyl)indolizine-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-m-phenetylindolizine-1-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H15NO3/c1-2-21-13-7-5-6-12(10-13)14-11-18-9-4-3-8-15(18)16(14)17(19)20/h3-11H,2H2,1H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PHYVUMDWEFPJDE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.10519334 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H15NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC(=C1)C2=CN3C=CC=CC3=C2C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC(=C1)C2=CN3C=CC=CC3=C2C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.10519334 21 0 0 0 0 0 0 0 1 -1