Mrv1572004221604152D          

 16 17  0  0  0  0            999 V2000
   -0.2477    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100    4.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494    3.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    6.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    5.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    6.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    5.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004    4.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    3.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    2.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324    5.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    6.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797    3.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    3.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    6.8844    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    2.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015175

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C1(CCC2=CC=C(Cl)C=C2)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19ClO/c1-13(2,3)14(10-16-14)9-8-11-4-6-12(15)7-5-11/h4-7H,8-10H2,1-3H3

> <INCHI_KEY>
QLCGXXYDHCTVKP-UHFFFAOYSA-N

> <FORMULA>
C14H19ClO

> <MOLECULAR_WEIGHT>
238.76

> <EXACT_MASS>
238.1124429

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.896150605351153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-tert-butyl-2-[2-(4-chlorophenyl)ethyl]oxirane

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.620611965

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2064362400705555

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
67.519

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-tert-butyl-2-[2-(4-chlorophenyl)ethyl]oxirane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Oxirane, 2-[2-(4-chlorophenyl)ethyl]-2-(1,1-dimethylethyl)-

> <CAS>
80443-63-6

> <SYNONYMS>
2-(2-(4-Chlorophenyl)ethyl)-2-(1,1-dimethylethyl)oxirane; 2-tert-butyl-2-[2-(4-chlorophenyl)ethyl]oxirane

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