Mrv1572004191604322D          

  6  5  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015629

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3

> <INCHI_KEY>
QABLOFMHHSOFRJ-UHFFFAOYSA-N

> <FORMULA>
C3H5ClO2

> <MOLECULAR_WEIGHT>
108.52

> <EXACT_MASS>
107.9978071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
9.36004389479692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-chloroacetate

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.4598921516666666

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.206615792135359

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
22.166

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl chloroacetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Methyl chloroacetate

> <CAS>
96-34-4

$$$$