Mrv1572004191602562D          

  9  8  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
    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
    1.3480    0.3020    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  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010293

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9ClO3/c1-4(2)9-5(7)8-3-6/h4H,3H2,1-2H3

> <INCHI_KEY>
JHYNXXBAHWPABC-UHFFFAOYSA-N

> <FORMULA>
C5H9ClO3

> <MOLECULAR_WEIGHT>
152.57

> <EXACT_MASS>
152.0240218

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.378930337941568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloromethyl propan-2-yl carbonate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.9289794176666664

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.630899313771438

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
32.8432

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloromethyl isopropyl carbonate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Didecyl(dimethyl)azanium;hydrogen carbonate

> <CAS>
148812-65-1

$$$$