6027306 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 33 34 35 36 37 38 8 8 8 8 8 7 7 6 6 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 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 18 19 19 20 21 23 23 23 24 24 24 10 11 20 23 21 24 22 7 10 11 15 25 9 10 12 11 13 16 26 17 27 15 18 19 28 17 29 30 20 31 21 32 22 22 33 34 35 36 37 38 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 1 2 1 1 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 4.9889 4.9889 9.7619 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 10.7619 9.2619 6.5719 2.866 2.866 6.4519 1.4631 1.4631 7.9519 7.9519 10.7619 11.3819 10.7619 8.7249 8.9519 9.7988 -0.9008 2.6097 1.7204 -1.7436 -0.0116 0.8544 0.8544 0.3544 1.3544 0.0497 1.6592 -0.1456 1.8544 -0.0116 -0.0116 0.3544 1.3544 0.8544 -0.8776 0.8544 -0.8776 -0.0116 1.7204 -2.6097 1.3914 -0.7656 2.4744 -0.5485 0.0444 1.6644 1.3914 -1.4146 1.1004 1.7204 2.3404 -2.2997 -3.1466 -2.9197 8 8 8 8 8 8 8 8 9 12 13 16 9 12 13 16 17 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 627 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3800000000000000000000000000000160000000304000000000000058010000001E00180000000C04C198063200826204008802A15650028208002420001AA8814004C808203280951584210861C4208889871D88808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3,5-dimethoxy-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-[(3,5-dimethoxy-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-[(3,5-dimethoxy-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-[(3,5-dimethoxy-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-[(3,5-dimethoxy-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-[(4-keto-3,5-dimethoxy-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/C17H14N2O5/c1-23-13-7-10(8-14(24-2)15(13)20)9-18-19-16(21)11-5-3-4-6-12(11)17(19)22/h3-9,18H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LVYGDAQIHCVTNM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.09027155 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CNN2C(=O)C3=CC=CC=C3C2=O)C=C(C1=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CNN2C(=O)C3=CC=CC=C3C2=O)C=C(C1=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.09027155 24 0 0 0 0 0 0 0 1 -1