Mrv1652304272018472D          

 14 14  0  0  0  0            999 V2000
    0.1106    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005706

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7,12H,1-3H3

> <INCHI_KEY>
WHWMOMRHHQLBQQ-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.23

> <EXACT_MASS>
194.094294311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.892248742340193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.7271171060000006

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.49451261752742

> <JCHEM_PKA_STRONGEST_BASIC>
-6.064759209462879

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
53.869800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005706

> <GENERIC_NAME>
tert-Butyl 4-hydroxybenzoate

$$$$