Mrv1909 02272023512D          

 12 12  0  0  0  0            999 V2000
   -2.5006   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03897

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)

> <INCHI_KEY>
NMHMNPHRMNGLLB-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0014747140064097

> <JCHEM_AVERAGE_POLARIZABILITY>
16.971746796751624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.7519974486666663

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.50593673911279

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.214213970870649

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958297991799354

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
43.947500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-L-methyl-fucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03897

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01773

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phloretic acid

> <SYNONYMS>
3-(4-Hydroxyphenyl)propionic acid; 3-(p-hydroxyphenyl)propionic acid; 4-Hydroxyphenylpropionic acid; Desaminotyrosine; Dihydro-p-coumaric acid; Hydroxyphenyl propionic acid; p-Hydroxyhydrocinnamic acid; p-hydroxyphenylpropionic acid; Phloretic acid; Phloretinic acid; β-(p-hydroxyphenyl)propionic acid

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