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Showing structure for FDB022704 (Methylsuccinic acid)
10349 Mrv1652305271900212D 9 8 0 0 1 0 999 V2000 5.6655 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > <DATABASE_ID> FDB022704 > <DATABASE_NAME> foodb > <SMILES> CC(CC(O)=O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) > <INCHI_KEY> WXUAQHNMJWJLTG-UHFFFAOYSA-N > <FORMULA> C5H8O4 > <MOLECULAR_WEIGHT> 132.1146 > <EXACT_MASS> 132.042258744 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 17 > <JCHEM_AVERAGE_POLARIZABILITY> 11.913735846386558 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-methylbutanedioic acid > <ALOGPS_LOGP> 0.13 > <JCHEM_LOGP> 0.14450331100000002 > <ALOGPS_LOGS> -0.11 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 5.578119667709393 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.9897992068502925 > <JCHEM_POLAR_SURFACE_AREA> 74.6 > <JCHEM_REFRACTIVITY> 28.1115 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.03e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> methylsuccinic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB022704 (Methylsuccinic acid)