Mrv1652303192001283D          

 13 13  0  0  0  0            999 V2000
    3.4830    1.9186   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067    0.6483   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    0.8322    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624    0.5478    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -1.0107   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -0.1347    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -1.6991   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -1.9761   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408   -0.0259   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    0.1140    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -1.2460   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.3972   -1.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -1.1999   -0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000283

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-3-10-4-6-11(7-5-10)8-13-9(2)12/h4-7H,3,8H2,1-2H3

> <INCHI_KEY>
IMQVSQQYENMRCT-UHFFFAOYSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.231

> <EXACT_MASS>
178.099379691

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.24228213189628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-ethylphenyl)methyl acetate

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.6050115133333334

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.005728630643318

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.667600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-ethylphenyl)methyl acetate

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000283

> <GENERIC_NAME>
p-Ethyl benzyl acetate

$$$$