Mrv0541 05061309482D          

 16 17  0  0  0  0            999 V2000
    4.0676   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005673

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C1OC1(C)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O3/c1-4-15-12(14)11-13(3,16-11)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3

> <INCHI_KEY>
RJQNJKOCFCXTHZ-UHFFFAOYSA-N

> <FORMULA>
C13H16O3

> <MOLECULAR_WEIGHT>
220.2643

> <EXACT_MASS>
220.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.28329767353079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.7239043433333334

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.333337692270337

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
60.353300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate

> <JCHEM_VEBER_RULE>
1

> <NAME>
ETHYL METHYL-P-TOLYLGLYCIDATE

> <CAS>
74367-97-8

$$$$