Mrv1652306031608352D          

 19 20  0  0  0  0            999 V2000
   -0.1105    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    4.3164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  2  0  0  0  0
 19  2  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012613

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H15ClO2/c1-2-19-15(18)16(17,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3

> <INCHI_KEY>
MSBGLMWCKRSNHW-UHFFFAOYSA-N

> <FORMULA>
C16H15ClO2

> <MOLECULAR_WEIGHT>
274.74

> <EXACT_MASS>
274.0760574

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.764881376829756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-chloro-2,2-diphenylacetate

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.414840954666666

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.405088240299159

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
76.05080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl chlorodiphenylacetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethyl 2-chloro-2,2-diphenylacetate

> <CAS>
52460-86-3

$$$$