Mrv1652306031608432D          

 10  9  0  0  0  0            999 V2000
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044977

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11ClO3/c1-5(2)10-6(8)9-4-3-7/h5H,3-4H2,1-2H3

> <INCHI_KEY>
CJHNKKRUNUMBJX-UHFFFAOYSA-N

> <FORMULA>
C6H11ClO3

> <MOLECULAR_WEIGHT>
166.6

> <EXACT_MASS>
166.0396719

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.46753988933408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloroethyl propan-2-yl carbonate

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.9797123009999995

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.559592751290537

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
37.5471

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloroethyl isopropyl carbonate

> <JCHEM_VEBER_RULE>
1

> <NAME>
chloro-1-ethyl isopropyl carbonate

> <CAS>
137778-07-5

$$$$