71559744 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 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 24 24 20 3 8 10 4 9 6 7 6 8 11 25 13 14 26 12 27 12 28 16 17 29 15 30 18 31 19 20 21 32 22 33 19 34 35 24 23 36 23 37 38 39 40 41 2 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 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 8.0622 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 6.3301 2.866 3.732 4.5981 5.4641 7.1962 2 2.866 2 7.1962 4.0611 5.4641 7.469 7.469 8.48 6.8671 4.0611 2.866 4.269 4.0611 5.4641 1.4631 2.866 1.4631 7.8162 7.1962 6.5762 2.25 -1.75 -0.75 -0.25 -1.75 -0.75 0.75 -2.25 -0.4453 -2.0547 -2.25 -1.25 1.25 1.25 2.25 -1.75 -3.25 2.25 2.75 2.75 -2.25 -3.75 -3.25 3.75 -0.44 -2.87 0.1441 -2.644 -1.25 0.94 0.94 -1.13 -3.56 2.56 3.37 -1.94 -4.37 -3.56 3.75 4.37 3.75 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 7 7 9 10 11 11 13 14 15 16 17 18 21 22 3 8 10 4 9 6 6 8 13 14 12 12 16 17 15 18 19 21 22 19 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 441 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 00000371E07A20000000000000000000000000000001600000003C608000000000005801F400001E00000000000C0CC19E043EC0B30C1800A803B477440082802035022008D8213864D80820F2C09591842108608000C8C9871888C08E80000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(6-phenylindolizin-8-yl)phenyl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(6-phenyl-8-indolizinyl)phenyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(6-phenylindolizin-8-yl)phenyl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(6-phenylindolizin-8-yl)phenyl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(6-phenylindolizin-8-yl)phenyl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[3-(6-phenylindolizin-8-yl)phenyl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17NO/c1-16(24)18-9-5-10-19(13-18)21-14-20(17-7-3-2-4-8-17)15-23-12-6-11-22(21)23/h2-15H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AOSYYVGAEADYKX-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=CC(=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=CC(=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