5244346 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 39 40 41 42 43 8 8 8 7 6 6 6 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 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 14 16 16 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 14 20 15 40 15 6 8 11 7 8 9 7 10 15 27 12 13 16 28 17 29 14 30 18 31 19 17 32 33 19 34 35 21 36 37 22 23 24 38 25 39 26 41 26 42 43 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 2 1 1 1 1 1 1 1 1 1 2 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 39 40 41 42 43 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 7.7619 4.9889 2 2 7.7619 8.2619 9.2619 9.7619 10.7619 9.2619 11.2619 9.7619 10.7619 4.8709 2.866 2.866 6.4519 6.4519 1.4631 1.4631 8.0719 8.8819 9.8445 9.1542 11.0719 8.6419 4.5137 11.8819 9.4519 11.0719 -1.1114 3.1202 2.5821 0.1206 0.6206 1.1206 1.4254 -0.1841 0.6206 1.6206 -0.3794 -0.2454 1.4866 -0.2454 2.3759 1.1206 0.1206 1.4866 0.6206 -1.1114 -1.9774 -1.9774 -2.8435 -2.8435 -3.7095 -3.7095 -0.7734 2.2406 -0.9994 -0.7823 2.0236 1.4306 -0.1894 2.0236 0.6206 -0.8994 -0.5008 -1.4405 -2.8435 3.7095 -2.8435 -4.2464 -4.2464 8 8 8 8 8 8 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 14 16 18 21 21 22 23 24 25 6 8 11 7 8 7 10 12 13 16 17 14 18 19 17 19 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 476 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30000000000000000000000000000001600000003C608000000000005801F400001E00000800000C0CE19E063CCEB30C1E00A80334F74C0082882035222008D8213E6CD80C26FAC4B59B8679A8E6C011C8F947BCD8F28E80000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-benzyloxyphenyl)indolizine-1-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-phenylmethoxyphenyl)-1-indolizinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-phenylmethoxyphenyl)indolizine-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-phenylmethoxyphenyl)indolizine-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-phenylmethoxyphenyl)indolizine-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-benzoxyphenyl)indolizine-1-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17NO3/c24-22(25)21-19(14-23-12-5-4-11-20(21)23)17-9-6-10-18(13-17)26-15-16-7-2-1-3-8-16/h1-14H,15H2,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZTRNCNWTGZGCMZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.12084340 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H17NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=CN4C=CC=CC4=C3C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=CN4C=CC=CC4=C3C(=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 2021.05.07 343.12084340 26 0 0 0 0 0 0 0 1 -1