Mrv1652309042000412D          

 12 12  0  0  0  0            999 V2000
   -0.5358   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    1.5469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8930    2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    2.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7  8  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB005069

> <DATABASE_NAME>
CDB

> <SMILES>
O[C@H](CC(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1

> <INCHI_KEY>
AYOLELPCNDVZKZ-MRVPVSSYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.176

> <EXACT_MASS>
166.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.77492228750098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-hydroxy-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.980659163333333

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.507813773308548

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.370497714392567

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1404587460080373

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
43.328100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005069

> <GENERIC_NAME>
3-Hydroxy-3-phenylpropanoic acid

$$$$