54526309 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 8 8 8 7 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 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 12 13 13 14 14 14 15 15 16 16 17 17 18 19 11 20 33 20 5 13 26 8 17 31 32 9 11 14 9 12 21 11 12 20 22 15 16 23 24 25 18 27 19 28 18 19 29 30 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 5 -1 4 8 9 12 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 33 2 4.5981 2.866 5.4641 5.4641 8.9282 2.866 4.5981 3.732 3.732 2.866 4.5981 6.3301 2 6.3301 7.1962 8.0622 7.1962 8.0622 3.732 3.732 5.135 1.69 1.4631 2.31 4.9272 5.7932 7.1962 7.1962 8.5991 8.9282 9.4651 4.5981 1.75 3.25 3.25 -1.25 -0.25 -3.25 0.25 0.25 -0.25 1.75 1.25 1.25 -1.75 -0.25 -2.75 -1.25 -2.75 -3.25 -1.75 2.75 -0.87 1.56 0.2869 -0.56 -0.7869 -1.56 -3.06 -0.63 -3.87 -1.44 -3.87 -2.94 3.87 1 8 8 8 8 8 8 5 13 13 15 16 17 17 8 15 16 18 19 18 19 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 512 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 3 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 00000371C0733000000000000000000000000000000000000000304000000000000000010000001E00180800000C0C81900032C880620200A803A4F248009204002002001888011064D808243688919180700064B80008D9879800000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(4-aminophenyl)hydrazono]-5-methyl-6-oxo-cyclohexa-1,4-diene-1-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(4-aminophenyl)hydrazinylidene]-5-methyl-6-oxo-1-cyclohexa-1,4-dienecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(4-aminophenyl)hydrazinylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(4-aminophenyl)hydrazinylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(4-aminophenyl)hydrazinylidene]-5-methyl-6-oxidanylidene-cyclohexa-1,4-diene-1-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(4-aminophenyl)hydrazono]-6-keto-5-methyl-cyclohexa-1,4-diene-1-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H13N3O3/c1-8-6-11(7-12(13(8)18)14(19)20)17-16-10-4-2-9(15)3-5-10/h2-7,16H,15H2,1H3,(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GNLITLTYTIBOQP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.09569129 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H13N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=NNC2=CC=C(C=C2)N)C=C(C1=O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=NNC2=CC=C(C=C2)N)C=C(C1=O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.09569129 20 0 0 0 1 0 1 0 1 -1