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Showing structure for FDB012192 (Azelaic acid)
Mrv1652309272007272D 13 12 0 0 0 0 999 V2000 9987.6752 9986.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9988.3888 9985.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9989.1045 9986.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9989.8202 9985.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9989.1045 9986.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9986.9575 9985.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9986.2428 9986.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9985.5279 9985.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9984.8130 9986.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9984.0979 9985.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9983.3831 9986.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9982.6682 9985.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9983.3831 9986.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > <DATABASE_ID> FDB012192 > <DATABASE_NAME> foodb > <SMILES> OC(=O)CCCCCCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) > <INCHI_KEY> BDJRBEYXGGNYIS-UHFFFAOYSA-N > <FORMULA> C9H16O4 > <MOLECULAR_WEIGHT> 188.2209 > <EXACT_MASS> 188.104859 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 29 > <JCHEM_AVERAGE_POLARIZABILITY> 20.504953678260282 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> nonanedioic acid > <ALOGPS_LOGP> 1.37 > <JCHEM_LOGP> 1.8243603576666663 > <ALOGPS_LOGS> -1.92 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 4.9803358868575005 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.147810514884144 > <JCHEM_POLAR_SURFACE_AREA> 74.6 > <JCHEM_REFRACTIVITY> 46.542 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.28e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> azelaic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB012192 (Azelaic acid)