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Showing structure for FDB012004 (Ethyl gallate)
Mrv1652310041917452D 14 14 0 0 0 0 999 V2000 -0.6250 1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 1.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -0.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 1.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -0.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 2.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 1.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 1.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 -0.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 1.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 8 1 0 0 0 0 11 12 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 8 9 2 0 0 0 0 4 7 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 M END > <DATABASE_ID> FDB012004 > <DATABASE_NAME> foodb > <SMILES> CCOC(=O)C1=CC(O)=C(O)C(O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 > <INCHI_KEY> VFPFQHQNJCMNBZ-UHFFFAOYSA-N > <FORMULA> C9H10O5 > <MOLECULAR_WEIGHT> 198.174 > <EXACT_MASS> 198.052823422 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 24 > <JCHEM_AVERAGE_POLARIZABILITY> 19.084336058434445 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> ethyl 3,4,5-trihydroxybenzoate > <ALOGPS_LOGP> 1.48 > <JCHEM_LOGP> 1.4228347696666663 > <ALOGPS_LOGS> -1.76 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.285099370522756 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.11005930851721 > <JCHEM_PKA_STRONGEST_BASIC> -5.548889272896791 > <JCHEM_POLAR_SURFACE_AREA> 86.99 > <JCHEM_REFRACTIVITY> 48.7746 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.42e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> ethyl gallate > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB012004 (Ethyl gallate)