Mrv0541 05041409312D          

  8  7  0  0  0  0            999 V2000
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009355

> <DATABASE_NAME>
chemdb

> <SMILES>
COCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3

> <INCHI_KEY>
SBASXUCJHJRPEV-UHFFFAOYSA-N

> <FORMULA>
C5H12O3

> <MOLECULAR_WEIGHT>
120.147

> <EXACT_MASS>
120.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.356415227916585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-methoxyethoxy)ethan-1-ol

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-0.6125280853333334

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155526097919

> <JCHEM_PKA_STRONGEST_BASIC>
-2.74580657288477

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
30.348299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methoxyethoxy)ethanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Diethylene glycol monomethyl ether

> <CAS>
111-77-3

> <SYNONYMS>
2-(2-methoxyethoxy)ethan-1-ol; Ethanol, 2-(2-methoxyethoxy)-

$$$$