392274 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 8 7 7 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 2 1 1 2 2 2 3 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 7 4 6 8 5 6 11 5 7 9 10 16 12 22 14 23 13 24 15 25 13 26 27 15 28 29 17 18 19 30 20 31 21 32 21 33 34 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 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 3.6613 3.7183 5.0274 4.5274 5.3364 4.0274 4.5274 2.7029 6.3518 3.3424 5.7123 2 2.3219 7.0547 6.7328 5.3934 6.2594 5.3934 7.1254 6.2594 7.1254 2.5182 6.5365 3.5408 5.5139 1.394 1.9088 7.6607 7.1459 6.2594 4.8564 7.6624 6.2594 7.6624 1.1618 -0.926 -1.877 -0.3382 -0.926 -1.877 0.6618 -0.6937 -0.6937 -2.6618 -2.6618 -1.4624 -2.4531 -1.4624 -2.4531 1.1618 0.6618 2.1618 1.1618 2.6618 2.1618 -0.1019 -0.1019 -3.2492 -3.2492 -1.3312 -2.9154 -1.3312 -2.9154 0.0418 2.4718 0.8518 3.2818 2.4718 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 3 4 5 6 8 9 10 11 12 14 16 16 17 18 19 20 4 6 8 5 6 11 5 9 10 12 14 13 15 13 15 17 18 19 20 21 21 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 391 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B20000000000000000000000000000001600000003C588000000000005801FE00001E00000000000C0CC19F043DF0BF0C1800A803B677640082802D3712A009D821B874D88868FAC09DB1942188688002C8C9E71888C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-aza-7-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-8-yl(phenyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-aza-7-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-8-yl(phenyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-aza-7-azoniatricyclo[7.4.0.0<SUP>2,7</SUP>]trideca-2,4,6,8,10,12-hexaen-8-yl(phenyl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-aza-7-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-8-yl(phenyl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-aza-7-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-8-yl(phenyl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-aza-7-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-8-yl(phenyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H13N2O/c21-18(14-8-2-1-3-9-14)17-15-10-4-6-12-19(15)16-11-5-7-13-20(16)17/h1-13H/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BOSMDBAPWZDMAM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 273.102788042 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H13N2O+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 273.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)C2=C3C=CC=CN3C4=CC=CC=[N+]42 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)C2=C3C=CC=CN3C4=CC=CC=[N+]42 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 25.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 273.102788042 21 0 0 0 0 0 0 0 1 1