5282252 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 -1 6 1 1 2 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 18 19 6 6 7 30 14 19 15 18 29 9 10 14 11 20 21 12 15 13 22 23 13 24 25 26 27 16 17 17 18 28 19 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 21 22 23 24 25 26 27 28 29 30 2 7.1279 7.9939 2.2944 3.5836 7.1279 3.2729 5.3958 5.3798 6.2619 6.2778 7.1719 7.1799 4.5298 6.2619 4.5298 5.3958 3.5836 3 5.1618 4.7706 6.6751 5.8769 7.3764 7.7835 7.7899 7.3935 5.3958 3.687 2.1018 -0.0092 -2.0092 -0.5092 -1.9707 0.7955 -1.0092 -1.7645 0.9908 2.0323 0.4908 2.56 0.9976 2.0392 0.4908 -0.5092 -0.5092 -1.0092 -0.814 -0.0092 2.6127 1.9168 3.036 3.0329 0.4123 1.099 1.9284 2.6213 -1.6292 -2.226 -2.56 8 8 8 8 8 8 8 8 10 14 15 16 10 14 15 16 17 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 619 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0733800000000000000000000000000000100000000204000000000000040800000001E00140800000C08818000000002504000A90325725700800000200200200800A000580840020080000000000080000881031080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(hydroxyamino)-5-nitro-6,7,8,9-tetrahydrobenzo[g]indol-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(hydroxyamino)-5-nitro-6,7,8,9-tetrahydrobenzo[g]indol-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(hydroxyamino)-5-nitro-6,7,8,9-tetrahydrobenzo[g]indol-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(hydroxyamino)-5-nitro-6,7,8,9-tetrahydrobenzo[g]indol-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-nitro-3-(oxidanylamino)-6,7,8,9-tetrahydrobenzo[g]indol-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(hydroxyamino)-5-nitro-6,7,8,9-tetrahydrobenz[g]indol-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H11N3O4/c16-12-11(14-17)8-5-9(15(18)19)6-3-1-2-4-7(6)10(8)13-12/h5,17H,1-4H2,(H,13,14,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SCDBMLHUXJBJSS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.07495584 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H11N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)C(=CC3=C(C(=O)N=C23)NO)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)C(=CC3=C(C(=O)N=C23)NO)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.07495584 19 0 0 0 0 0 0 0 1 -1