5955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -1 2 -1 4 1 5 1 1 2 3 4 4 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13 14 4 5 5 7 12 8 7 8 9 10 11 13 15 14 16 12 17 18 14 19 20 1 1 2 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 2 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 4.666 5.5321 3.8 4.666 4.666 3.8 3.8 4.666 2.9061 2.9061 5.5321 5.5321 2 2 2.9132 2.9132 6.069 6.069 1.4643 1.4643 -2.25 2.25 2.25 -1.25 1.75 0.25 -0.75 0.75 0.7847 -1.2847 0.25 -0.75 0.2708 -0.7708 1.4046 -1.9046 0.56 -1.06 0.5829 -1.0829 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 6 7 8 9 10 11 13 7 12 7 8 9 10 11 13 14 12 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 229 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371807330000000000000000000000000000000000000003C4000000000000000B1F000001C00040000000C08C11E043CC0F2185000A1033467470082802031022028D82038649A0820E2C0D1D1842408608000C8C8071080800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-nitro-1-oxido-quinolin-1-ium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-nitro-1-oxidoquinolin-1-ium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-nitro-1-oxidoquinolin-1-ium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-nitro-1-oxidoquinolin-1-ium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-nitro-1-oxidanidyl-quinolin-1-ium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-nitro-1-oxido-quinolin-1-ium InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YHQDZJICGQWFHK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 190.03784206 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H6N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 190.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 190.03784206 14 0 0 0 0 0 0 0 1 -1