18513291 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 7 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 3 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 8 4 6 11 10 17 18 5 8 7 9 7 12 25 10 15 16 26 27 13 28 14 29 14 30 31 19 32 20 33 22 34 23 35 21 36 21 37 38 24 39 24 40 41 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 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 5.9674 3.732 4.6318 4.6783 5.2619 3.732 4.6783 4.9889 6.2619 4.3211 2.866 2.866 2 2 6.7619 6.7619 3.9639 5.6103 7.7619 7.7619 8.2619 4.2746 5.9209 5.2531 4.8709 3.9385 3.7742 2.866 2.866 1.4631 1.4631 6.4519 6.4519 3.3572 6.0243 8.0719 8.0719 8.8819 3.8605 6.5276 5.4457 0.2141 1.6756 -1.2745 1.3708 2.1756 2.6756 2.9803 0.4203 2.1756 -0.324 1.1756 3.1756 1.6756 2.6756 3.0416 1.3095 -2.0188 -1.4807 3.0416 1.3095 2.1756 -2.9693 -2.4313 -3.1756 3.5696 0.1639 -0.616 0.5556 3.7956 1.3656 2.9856 3.5785 0.7726 -1.891 -1.0193 3.5785 0.7726 2.1756 -3.4308 -2.5591 -3.7649 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 6 6 9 9 11 12 13 15 16 17 18 19 20 22 23 4 6 11 17 18 5 7 7 12 15 16 13 14 14 19 20 22 23 21 21 24 24 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 426 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000001600000003C588000000000005801FC00001E00000000000C0CC19E043CC0B30C1800A803B477440082802037022008D821B864D80820F2C0D5B1842108608000C8C9071889C09E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-phenylindolizin-3-yl)-2-pyridin-1-ium-1-yl-ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-phenyl-3-indolizinyl)-2-(1-pyridin-1-iumyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-phenylindolizin-3-yl)-2-pyridin-1-ium-1-ylethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-phenylindolizin-3-yl)-2-pyridin-1-ium-1-ylethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-phenylindolizin-3-yl)-2-pyridin-1-ium-1-yl-ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-phenylindolizin-3-yl)-2-pyridin-1-ium-1-yl-ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H17N2O/c24-20(16-22-12-6-2-7-13-22)21-19(17-9-3-1-4-10-17)15-18-11-5-8-14-23(18)21/h1-15H,16H2/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YOHVQGYNLYSEHR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.134088170 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H17N2O+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=C(N3C=CC=CC3=C2)C(=O)C[N+]4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=C(N3C=CC=CC3=C2)C(=O)C[N+]4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 25.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.134088170 24 0 0 0 0 0 0 0 1 -1