Toggle navigation
Browse
Library
Virtual Board
Providers
Production/Isolation Methods
About
How It Works
Video Tutorial
Charter of Good Practices
Contact Us
Links
FoodBAll Project
FooDB
Obtaining Commercial Standards
Register
Log In
foodcomex_compounds
Search
Showing structure for FDB022785 (4-Hydroxycyclohexylcarboxylic acid)
Mrv0541 02231219182D 10 10 0 0 0 0 999 V2000 15.4680 -7.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4680 -7.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7535 -6.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7535 -8.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0390 -7.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0390 -7.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1824 -6.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1824 -5.8298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8968 -7.0673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3246 -8.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 7 1 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 M END > <DATABASE_ID> FDB022785 > <DATABASE_NAME> foodb > <SMILES> OC1CCC(CC1)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10) > <INCHI_KEY> HCFRWBBJISAZNK-UHFFFAOYSA-N > <FORMULA> C7H12O3 > <MOLECULAR_WEIGHT> 144.1684 > <EXACT_MASS> 144.07864425 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 14.941165029867548 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4-hydroxycyclohexane-1-carboxylic acid > <ALOGPS_LOGP> 0.56 > <JCHEM_LOGP> 0.5034379763333333 > <ALOGPS_LOGS> 0.03 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 18.156403910923604 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.507264942548631 > <JCHEM_PKA_STRONGEST_BASIC> -1.4181895475251145 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 35.5154 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.56e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> 4-hydroxycyclohexane-1-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$
Download:
MOL
SDF
PDB
SMILES
InChI
×
Structure for FDB022785 (4-Hydroxycyclohexylcarboxylic acid)