70680608 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 44 45 46 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 13 22 16 18 41 5 7 11 6 10 8 9 9 16 12 15 28 13 29 14 30 17 18 14 31 19 32 21 20 33 34 35 20 36 37 38 39 40 23 24 25 42 26 43 27 44 27 45 46 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 44 45 46 4.5981 7.7852 11.0779 7.1962 7.1962 8.1424 8.1424 8.453 8.726 6.3301 6.3301 9.4315 5.4641 5.4641 7.7852 8.453 9.7422 10.0994 8.0958 9.0744 9.4315 3.732 3.732 2.866 2.866 2 2 9.346 6.3301 6.3301 4.9272 7.1785 10.3489 9.573 10.3306 7.6818 9.267 9.3037 10.0382 9.5594 11.492 4.269 2.866 2.866 1.4631 1.4631 0.4216 -3.0779 0.845 -1.0784 -0.0784 0.2264 -1.3831 1.1769 -0.5784 0.4216 -1.5784 1.3831 -0.0784 -1.0784 1.9212 -2.3336 2.3336 0.6388 2.8717 3.0779 -2.5398 -0.0784 -1.0784 0.4216 -1.5784 -0.0784 -1.0784 -0.5784 1.0416 -2.1984 -1.3884 1.7933 2.4615 0.3112 0.0635 3.3332 3.6672 -3.1465 -2.6677 -1.9332 0.3836 -1.3884 1.0416 -2.1984 0.2316 -1.3884 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 7 8 8 10 11 12 13 15 17 19 22 22 23 24 25 26 5 7 11 6 10 9 9 12 15 13 14 17 14 19 20 20 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 504 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E07A30000000000000000000000000000001600000003C608000000000005801F400001E00000800000C0CE19E063EC6B30C1E00A803B477440082882037222008D821BE6CD80C36F2C4B5BB867928E6C019C8F98798D9F39E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-[2-(hydroxymethyl)phenyl]-7-phenoxy-indolizin-3-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-[2-(hydroxymethyl)phenyl]-7-phenoxy-3-indolizinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-[2-(hydroxymethyl)phenyl]-7-phenoxy-indolizin-3-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[1-(2-methylolphenyl)-7-phenoxy-indolizin-3-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H19NO3/c1-16(26)22-14-21(20-10-6-5-7-17(20)15-25)23-13-19(11-12-24(22)23)27-18-8-3-2-4-9-18/h2-14,25H,15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AHWAKNWAECVAHU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.13649347 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H19NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC(=C2N1C=CC(=C2)OC3=CC=CC=C3)C4=CC=CC=C4CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC(=C2N1C=CC(=C2)OC3=CC=CC=C3)C4=CC=CC=C4CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.13649347 27 0 0 0 0 0 0 0 1 -1