6614358 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 7 7 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 18 18 15 31 16 32 19 20 6 11 27 12 28 9 11 13 10 12 14 15 21 16 22 23 24 17 25 18 26 19 20 19 29 20 30 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 7 9 13 11 5 23 1 1 8 10 14 12 6 24 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 2.866 4.5981 4.5981 2.866 3.732 3.732 4.5981 2.866 3.732 3.732 4.5981 2.866 5.4641 2 3.732 3.732 5.4641 2 4.5981 2.866 3.1951 4.269 5.135 2.3291 6.001 1.4631 3.1951 4.269 6.001 1.4631 2.3291 4.5981 -4 4 -5 5 -0.5 0.5 -2 2 -2.5 2.5 -1 1 -2.5 2.5 -3.5 3.5 -3.5 3.5 -4 4 -2.19 2.19 -0.69 0.69 -2.19 2.19 -0.81 0.81 -3.81 3.81 -3.69 4.62 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 578 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733800000000000000000000000000000000000000204000000000000000000000001E00180800000C04C180040000006202008802A05640020000002020020828804000480800000001000040000040000881820000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z)-2-hydroxy-4-[[2-[(Z)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]methylene]cyclohexa-2,5-dien-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z)-2-hydroxy-4-[[[(Z)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]hydrazo]methylidene]-1-cyclohexa-2,5-dienone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>Z</I>)-2-hydroxy-4-[[2-[(<I>Z</I>)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z)-2-hydroxy-4-[[2-[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z)-2-oxidanyl-4-[[2-[(Z)-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z)-2-hydroxy-4-[[N'-[(Z)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]methylene]cyclohexa-2,5-dien-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H12N2O4/c17-11-3-1-9(5-13(11)19)7-15-16-8-10-2-4-12(18)14(20)6-10/h1-8,15-16,19-20H/b9-7-,10-8- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KFFWTKZWOQINMA-XOHWUJONSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.07970687 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H12N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=O)C(=CC1=CNNC=C2C=CC(=O)C(=C2)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C\1=CC(=O)C(=C/C1=C\NN/C=C/2\C=C(C(=O)C=C2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.07970687 20 0 0 0 2 2 0 0 1 -1