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Showing structure for FDB029771 (methyl 4-hydroxy-3-methoxybenzoate)
Mrv1652305271900212D 13 13 0 0 0 0 999 V2000 10001.055910000.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.7701 9999.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.484410000.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.055910001.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.194710000.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.4755 9999.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.1947 9998.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.339210000.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.624810000.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9103 9999.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9102 9999.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.6247 9998.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.3393 9999.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 11 7 1 0 0 0 0 10 5 1 0 0 0 0 1 8 1 0 0 0 0 M END > <DATABASE_ID> FDB029771 > <DATABASE_NAME> foodb > <SMILES> COC(=O)C1=CC(OC)=C(O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 > <INCHI_KEY> BVWTXUYLKBHMOX-UHFFFAOYSA-N > <FORMULA> C9H10O4 > <MOLECULAR_WEIGHT> 182.1733 > <EXACT_MASS> 182.057908808 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 23 > <JCHEM_AVERAGE_POLARIZABILITY> 18.09491265747998 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> methyl 4-hydroxy-3-methoxybenzoate > <ALOGPS_LOGP> 2.12 > <JCHEM_LOGP> 1.5154861926666663 > <ALOGPS_LOGS> -1.71 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.99693700044588 > <JCHEM_PKA_STRONGEST_BASIC> -4.896925778812261 > <JCHEM_POLAR_SURFACE_AREA> 55.760000000000005 > <JCHEM_REFRACTIVITY> 46.5274 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.57e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> vanillate > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB029771 (methyl 4-hydroxy-3-methoxybenzoate)