Mrv1572004191603312D          

  4  3  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
    0.8250    0.0000    0.0000 C   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  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012390

> <DATABASE_NAME>
chemdb

> <SMILES>
COCO

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O2/c1-4-2-3/h3H,2H2,1H3

> <INCHI_KEY>
VHWYCFISAQVCCP-UHFFFAOYSA-N

> <FORMULA>
C2H6O2

> <MOLECULAR_WEIGHT>
62.068

> <EXACT_MASS>
62.036779433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.22560845562073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methoxymethanol

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-0.4554516346666667

> <ALOGPS_LOGS>
1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.071887358661822

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6421564693213195

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
14.1143

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxymethanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Methanol, 1-methoxy-

> <CAS>
4461-52-3

> <SYNONYMS>
Methanol, methoxy-

$$$$