Mrv1652306031608532D          

  7  6  0  0  0  0            999 V2000
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045173

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(CCl)OC

> <INCHI_IDENTIFIER>
InChI=1S/C4H9ClO2/c1-6-4(3-5)7-2/h4H,3H2,1-2H3

> <INCHI_KEY>
CRZJPEIBPQWDGJ-UHFFFAOYSA-N

> <FORMULA>
C4H9ClO2

> <MOLECULAR_WEIGHT>
124.56

> <EXACT_MASS>
124.0291072

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.00267071012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-1,1-dimethoxyethane

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
1.0679418410000001

> <ALOGPS_LOGS>
-0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.002591304756637

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
28.136899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-1,1-dimethoxyethane

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-chloro-1,1-dimethoxyethane

> <CAS>
97-97-2

$$$$