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Showing structure for FDB022146 (Glutaconic acid)
Mrv1652309042000042D 9 8 0 0 0 0 999 V2000 10.8430 -8.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8430 -8.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1285 -9.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5575 -9.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2720 -8.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9865 -9.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7010 -8.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7010 -8.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 -9.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 M END > <DATABASE_ID> FDB022146 > <DATABASE_NAME> foodb > <SMILES> OC(=O)C\C=C\C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+ > <INCHI_KEY> XVOUMQNXTGKGMA-OWOJBTEDSA-N > <FORMULA> C5H6O4 > <MOLECULAR_WEIGHT> 130.0987 > <EXACT_MASS> 130.02660868 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 15 > <JCHEM_AVERAGE_POLARIZABILITY> 11.364693301928234 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E)-pent-2-enedioic acid > <ALOGPS_LOGP> 0.05 > <JCHEM_LOGP> 0.043909187333333426 > <ALOGPS_LOGS> -0.87 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 4.5175481219684 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.6919558338662966 > <JCHEM_POLAR_SURFACE_AREA> 74.6 > <JCHEM_REFRACTIVITY> 29.231299999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.76e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> glutaconic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB022146 (Glutaconic acid)