71559743 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 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 2 2 2 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 23 24 24 24 22 3 7 10 4 9 6 8 6 7 11 25 26 13 14 12 27 12 28 18 19 29 16 30 17 31 16 17 22 32 33 20 34 21 35 23 36 23 37 24 38 39 40 41 2 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 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 37 38 39 40 41 4.5981 6.3301 6.3301 5.4641 4.5981 4.5981 5.4641 5.4641 7.2764 7.2764 3.732 7.86 6.3301 4.5981 5.4641 6.3301 4.5981 2.866 3.732 2 2.866 5.4641 2 6.3301 4.0611 5.4641 7.469 7.469 8.48 6.8671 4.0611 6.8671 4.0611 2.866 4.269 1.4631 2.866 1.4631 6.6401 6.8671 6.0201 4 -2 -1 -0.5 -2 -1 -2.5 0.5 -0.6953 -2.3047 -2.5 -1.5 1 1 2.5 2 2 -2 -3.5 -2.5 -4 3.5 -3.5 4 -0.69 -3.12 -0.1059 -2.894 -1.5 0.69 0.69 2.31 2.31 -1.38 -3.81 -2.19 -4.62 -3.81 3.4631 4.31 4.5369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 3 3 4 5 5 8 8 9 10 11 11 13 14 15 15 18 19 20 21 3 7 10 4 9 6 6 7 13 14 12 12 18 19 16 17 16 17 20 21 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 433 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E07A20000000000000000000000000000001600000003C608000000000005801F400001E00000000000C0CC19E043EC0B30C1800A803B477440082802035022008D8213864D80820F2C09591842108608000C8C9871888C08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(6-phenylindolizin-8-yl)phenyl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(6-phenyl-8-indolizinyl)phenyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(6-phenylindolizin-8-yl)phenyl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(6-phenylindolizin-8-yl)phenyl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(6-phenylindolizin-8-yl)phenyl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(6-phenylindolizin-8-yl)phenyl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17NO/c1-16(24)17-9-11-19(12-10-17)21-14-20(18-6-3-2-4-7-18)15-23-13-5-8-22(21)23/h2-15H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JRKHVFWUGRFIKR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.131014166 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H17NO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC=C(C=C1)C2=CC(=CN3C2=CC=C3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC=C(C=C1)C2=CC(=CN3C2=CC=C3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.131014166 24 0 0 0 0 0 0 0 1 -1