5384260 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 10 11 12 13 13 14 14 15 16 17 17 18 18 19 20 15 31 16 32 9 10 6 11 25 12 26 9 11 13 10 12 14 15 16 21 22 17 23 18 24 19 20 19 27 20 28 29 30 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 7 9 13 11 5 21 3 1 8 10 14 12 6 22 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 2 7.1962 2 7.1962 4.5981 4.5981 3.732 5.4641 2.866 6.3301 3.732 5.4641 4.5981 4.5981 2.866 6.3301 4.5981 4.5981 3.732 5.4641 3.1951 6.001 5.135 4.0611 5.135 4.0611 5.135 4.0611 3.732 5.4641 2 7.1962 -4 4 -2 2 -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 -0.69 0.69 -2.19 2.19 -0.81 0.81 -3.81 3.81 -4.62 4.62 -4.62 4.62 1 1 7 8 11 12 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 00000371C0733800000000000000000000000000000000000000204000000000000000000000001E00180800000C04C180040000006202008802A056400200000020200208288140004808000000010000400004C0000881C20000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-6-[[2-[(5-hydroxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]hydrazino]methylene]cyclohexa-2,4-dien-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-6-[[(5-hydroxy-6-oxo-1-cyclohexa-2,4-dienylidene)methylhydrazo]methylidene]-1-cyclohexa-2,4-dienone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-6-[[2-[(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,4-dien-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-6-[[2-[(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,4-dien-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxidanyl-6-[[2-[(5-oxidanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,4-dien-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-6-[[N'-[(5-hydroxy-6-keto-cyclohexa-2,4-dien-1-ylidene)methyl]hydrazino]methylene]cyclohexa-2,4-dien-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H12N2O4/c17-11-5-1-3-9(13(11)19)7-15-16-8-10-4-2-6-12(18)14(10)20/h1-8,15-18H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HGOJDDPGTWNSLJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 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(=CNNC=C2C=CC=C(C2=O)O)C(=O)C(=C1)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CNNC=C2C=CC=C(C2=O)O)C(=O)C(=C1)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 0 2 0 1 -1