5353329 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 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 9 10 11 11 10 5 20 12 5 6 9 19 7 8 10 13 11 14 15 16 17 12 12 18 2 1 1 2 1 1 1 1 2 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 2 4.5981 3.732 3.732 4.5981 3.732 2.866 4.5981 2.866 2.866 4.5981 3.732 2.3291 5.135 3.176 2.3291 2.556 5.135 5.135 5.135 -1.905 2.595 -2.905 1.095 1.595 0.095 -0.405 -0.405 1.595 -1.405 -1.405 -1.905 -0.095 -0.095 2.1319 1.905 1.0581 -1.715 1.285 2.905 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 280 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0633000000000000000000000000000000000000000200000000000000000000000001E001C080000080C8180040200020200008800A45240008000002002001828010800480800000001000000000080000881C20000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(hydroxyamino)-methyl-amino]-1,2-benzoquinone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(hydroxyamino)-methylamino]cyclohexa-3,5-diene-1,2-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(hydroxyamino)-methylamino]cyclohexa-3,5-diene-1,2-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(hydroxyamino)-methylamino]cyclohexa-3,5-diene-1,2-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[methyl-(oxidanylamino)amino]cyclohexa-3,5-diene-1,2-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(hydroxyamino)-methyl-amino]-o-benzoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C7H8N2O3/c1-9(8-12)5-2-3-6(10)7(11)4-5/h2-4,8,12H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LAMKJRBNAYFPIQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 168.05349212 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C7H8N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 168.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1=CC(=O)C(=O)C=C1)NO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1=CC(=O)C(=O)C=C1)NO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 168.05349212 12 0 0 0 0 0 0 0 1 -1