Mrv1652306031606452D          

  9  9  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
  6  2  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>
CHEM043248

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(CCl)OC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5ClO3/c1-3-4(2-6)9-5(7)8-3/h2H2,1H3

> <INCHI_KEY>
QCLFSYYUWPUWQR-UHFFFAOYSA-N

> <FORMULA>
C5H5ClO3

> <MOLECULAR_WEIGHT>
148.54

> <EXACT_MASS>
147.9927217

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.690132950947014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(chloromethyl)-5-methyl-2H-1,3-dioxol-2-one

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.4404066703333331

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.917889599205544

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
32.6779

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(chloromethyl)-5-methyl-1,3-dioxol-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Chloromethyl-5-methyl-1,3-dioxol-2-one

> <CAS>
80841-78-7

$$$$