54725525 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 8 8 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 4 -1 1 2 3 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 14 19 22 30 21 21 22 8 9 25 12 10 13 11 23 14 21 15 18 17 24 17 16 26 19 22 27 20 28 20 29 1 2 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 8 -1 7 12 15 18 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 2 8.9282 6.3301 4.5981 2.866 8.0622 5.4641 5.4641 4.5981 4.5981 3.732 6.3301 3.732 2.866 6.3301 7.1962 2.866 7.1962 8.0622 8.0622 3.732 7.1962 5.135 3.732 6.001 5.7932 2.3291 7.1962 8.5991 6.3301 2.81 -2.19 -3.69 4.31 4.31 -3.69 0.81 -0.19 1.31 2.31 2.81 -0.69 0.81 2.31 -1.69 -2.19 1.31 -0.19 -1.69 -0.69 3.81 -3.19 2.62 0.19 1.12 -2 1 0.43 -0.38 -4.31 8 8 8 8 8 8 9 9 10 11 13 14 10 13 11 14 17 17 -2 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 587 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371C0733800000000000000000000000000000000000000304000000000000000010000001E00180800000C0C81980030CE80620200A803A4F24800920400242200188801166CD808273688959380714065F81108D987BCC8208E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2E)-2-(3-carboxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)hydrazino]-2-oxido-benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2E)-2-(3-carboxy-4-oxo-1-cyclohexa-2,5-dienylidene)hydrazinyl]-2-oxidobenzoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2<I>E</I>)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-oxidobenzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-oxidobenzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2E)-2-(3-carboxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-oxidanidyl-benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(N'E)-N'-(3-carboxy-4-keto-cyclohexa-2,5-dien-1-ylidene)hydrazino]-2-oxido-benzoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,15,17H,(H,19,20)(H,21,22)/p-2/b16-8+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ULGVHUUBIHTFAM-LZYBPNLTSA-L Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.03823598 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H8N2O6-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1NN=C2C=CC(=O)C(=C2)C(=O)O)C(=O)[O-])[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1N/N=C/2\C=CC(=O)C(=C2)C(=O)O)C(=O)[O-])[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 142 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.03823598 22 0 0 0 1 1 0 0 1 -1