54688357 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 26 7 2 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 -1.0654 2.4451 -1.9082 -1.9082 -0.1761 0.6899 0.6899 0.1899 1.1899 -0.1149 1.4946 -0.3101 1.6899 -0.1761 -0.1761 0.1899 1.1899 -1.0422 0.6899 -1.0422 0.6899 -0.1761 1.2268 -0.9301 2.3099 -0.7131 -0.1201 1.4999 1.2268 1.2268 -2.4451 -1.9082 8 8 8 8 8 8 8 8 9 12 13 16 9 12 13 16 17 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-[[(E)-(2,3-dihydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]amino]isoindoline-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(E)-(2,3-dihydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]amino]isoindole-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(<I>E</I>)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]isoindole-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]isoindole-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(E)-[2,3-bis(oxidanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene]methyl]amino]isoindole-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(E)-(2,3-dihydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]amino]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/b8-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZUHKUXCOBGQKTA-BQYQJAHWSA-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)N/C=C/3\C=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 1 0 0 1 -1