5280404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 17 11 12 18 13 19 12 13 8 9 11 10 14 12 15 13 16 1 1 2 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 7 8 11 9 12 15 1 1 8 7 14 10 13 16 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7.3038 6.4377 5.8725 2.2121 4.2448 3.5389 5.5717 4.7057 5.5717 3.8396 6.4377 5.2296 3.1969 4.7057 6.1086 3.3027 7.8407 6.4831 2 0.6029 2.1029 -2.1029 0.0104 -1.5104 -1.1029 0.6029 1.1029 -0.3971 0.6029 1.1029 -1.3368 -0.1632 1.7229 -0.7071 0.9129 0.9129 -1.9952 0.5931 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 298 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603800000000000000000000000000000000000000000000000000000000000000001A00000800000C00808000000800000200880220D208000000002000000808010000480804000001000050000040000891820000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>E</I>,3<I>Z</I>)-buta-1,3-diene-1,2,4-tricarboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b2-1-,4-3+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KJOVGYUGXHIVAY-BXTBVDPRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.01643791 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H6O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=CC(=O)O)C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=C\C(=O)O)\C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.01643791 13 0 0 0 2 2 0 0 1 -1