54695552 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 8 8 8 8 8 7 7 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 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 12 12 13 13 14 14 14 15 16 16 17 18 19 19 20 21 21 10 11 18 31 20 32 22 7 10 11 15 23 9 10 12 11 13 16 24 17 25 15 18 19 26 17 27 28 20 21 29 22 22 30 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 14 18 19 15 7 26 3 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 4.9889 4.9889 7.7619 9.7619 10.7619 5.2619 6.2619 3.732 3.732 4.6783 4.6783 2.866 2.866 7.7619 6.7619 2 2 8.2619 8.2619 9.2619 9.2619 9.7619 6.5719 2.866 2.866 6.4519 1.4631 1.4631 7.9519 9.5719 8.0719 10.3819 -1.7552 1.7552 0.866 0.866 -0.866 0 0 -0.5 0.5 -0.8047 0.8047 -1 1 -0.866 -0.866 -0.5 0.5 0 -1.732 -0 -1.732 -0.866 0.5369 -1.62 1.62 -1.403 -0.81 0.81 -2.269 -2.269 1.403 0.866 8 8 8 8 8 1 8 8 8 9 12 13 14 16 9 12 13 16 17 15 17 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 622 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371C0733800000000000000000000000000000160000000304000000000000058010000001E00180800000C04C198043000826202008802A15650028200002420001AA8814004C808243280951184610860C4208899871D88808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2,3-dihydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methylamino]isoindoline-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2,3-dihydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylamino]isoindole-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]isoindole-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]isoindole-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2,3-bis(oxidanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene]methylamino]isoindole-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2,3-dihydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methylamino]isoindoline-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H10N2O5/c18-11-6-5-8(12(19)13(11)20)7-16-17-14(21)9-3-1-2-4-10(9)15(17)22/h1-7,16,19-20H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZUHKUXCOBGQKTA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.05897142 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H10N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)N(C2=O)NC=C3C=CC(=O)C(=C3O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=O)N(C2=O)NC=C3C=CC(=O)C(=C3O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.05897142 22 0 0 0 1 0 1 0 1 -1