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Showing structure for FDB012705 (Scopoletin)
Scopoletin Mrv1652309042000382D 14 15 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 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 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 3 14 1 0 0 0 0 M END > <DATABASE_ID> FDB012705 > <DATABASE_NAME> foodb > <SMILES> COC1=C(O)C=C2OC(=O)C=CC2=C1 > <INCHI_IDENTIFIER> InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 > <INCHI_KEY> RODXRVNMMDRFIK-UHFFFAOYSA-N > <FORMULA> C10H8O4 > <MOLECULAR_WEIGHT> 192.17 > <EXACT_MASS> 192.042258738 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 22 > <JCHEM_AVERAGE_POLARIZABILITY> 18.309998775137817 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 7-hydroxy-6-methoxy-2H-chromen-2-one > <ALOGPS_LOGP> 1.65 > <JCHEM_LOGP> 1.3221230279999998 > <ALOGPS_LOGS> -1.91 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.263751612912468 > <JCHEM_PKA_STRONGEST_BASIC> -4.882342454181455 > <JCHEM_POLAR_SURFACE_AREA> 55.760000000000005 > <JCHEM_REFRACTIVITY> 49.99270000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.35e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> scopoletin > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB012705 (Scopoletin)