71559635 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 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 2 -1 5 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 23 24 25 25 26 26 27 16 5 5 6 8 10 21 7 12 11 13 14 16 10 11 15 28 29 14 30 17 18 31 19 20 23 21 32 22 33 25 34 26 35 24 24 36 37 38 39 40 27 41 27 42 43 2 1 2 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 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 6.9192 7.1962 8.0622 6.3301 7.1962 6.3301 5.4641 7.2764 4.5981 5.4641 4.5981 7.2764 5.4641 7.86 3.732 7.587 6.3301 4.5981 2.866 3.732 6.3301 4.5981 8.5655 5.4641 2 2.866 2 5.4641 4.0611 7.469 8.48 6.8671 4.0611 2.866 4.269 4.0611 8.4377 9.1722 8.6934 5.4641 1.4631 2.866 1.4631 -3.7496 3.75 2.25 -1.75 2.75 -0.75 -0.25 -2.0547 -1.75 -2.25 -0.75 -0.4453 0.75 -1.25 -2.25 -3.0053 1.25 1.25 -1.75 -3.25 2.25 2.25 -3.2115 2.75 -2.25 -3.75 -3.25 -2.87 -0.44 0.1441 -1.25 0.94 0.94 -1.13 -3.56 2.56 -3.8182 -3.3393 -2.6048 3.37 -1.94 -4.37 -3.56 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 6 6 7 8 9 9 12 13 13 15 15 17 18 19 20 21 22 25 26 6 8 10 7 12 11 14 10 11 14 17 18 19 20 21 22 25 26 24 24 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 554 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 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 00000371E07B30000000000000000000000000000001600000003C608000000000005801F400001E00040000000C0CC19E043EC0B31C5800A903B477470082802037022028D821B864DA0820F2C095B1842108608000C8C9871889C09E80000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[8-(3-nitrophenyl)-6-phenyl-indolizin-3-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[8-(3-nitrophenyl)-6-phenyl-3-indolizinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[8-(3-nitrophenyl)-6-phenylindolizin-3-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[8-(3-nitrophenyl)-6-phenylindolizin-3-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[8-(3-nitrophenyl)-6-phenyl-indolizin-3-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[8-(3-nitrophenyl)-6-phenyl-indolizin-3-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H16N2O3/c1-15(25)21-10-11-22-20(17-8-5-9-19(12-17)24(26)27)13-18(14-23(21)22)16-6-3-2-4-7-16/h2-14H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NEYDAMKDRJXYBD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.11609238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H16N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC=C2N1C=C(C=C2C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC=C2N1C=C(C=C2C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.11609238 27 0 0 0 0 0 0 0 1 -1