Mrv0541 02241215442D          

  6  5  0  0  0  0            999 V2000
   -0.7015   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013046

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3

> <INCHI_KEY>
IEJIGPNLZYLLBP-UHFFFAOYSA-N

> <FORMULA>
C3H6O3

> <MOLECULAR_WEIGHT>
90.0779

> <EXACT_MASS>
90.031694058

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.301328505774375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl carbonate

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.5418394776666665

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.535508108684515

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
19.0364

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl carbonate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Carbonic acid, dimethyl ester

> <CAS>
616-38-6

> <SYNONYMS>
dimethyl carbonate; Dimethyl carbonate

$$$$