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Showing structure for FDB008051 (Heptanoic acid)
Mrv1652305271900152D 9 8 0 0 0 0 999 V2000 1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M END > <DATABASE_ID> FDB008051 > <DATABASE_NAME> foodb > <SMILES> CCCCCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) > <INCHI_KEY> MNWFXJYAOYHMED-UHFFFAOYSA-N > <FORMULA> C7H14O2 > <MOLECULAR_WEIGHT> 130.1849 > <EXACT_MASS> 130.099379692 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 23 > <JCHEM_AVERAGE_POLARIZABILITY> 15.331230708854507 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> heptanoic acid > <ALOGPS_LOGP> 2.41 > <JCHEM_LOGP> 2.2554647926666664 > <ALOGPS_LOGS> -1.64 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.147893056329631 > <JCHEM_POLAR_SURFACE_AREA> 37.3 > <JCHEM_REFRACTIVITY> 35.6746 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.98e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> heptanoic acid > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for FDB008051 (Heptanoic acid)