Mrv1572004191602582D          

  8  7  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010409

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCOCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O2/c1-3-4-8-5-6(2)7/h6-7H,3-5H2,1-2H3

> <INCHI_KEY>
FENFUOGYJVOCRY-UHFFFAOYSA-N

> <FORMULA>
C6H14O2

> <MOLECULAR_WEIGHT>
118.176

> <EXACT_MASS>
118.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.155565890627125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-propoxypropan-2-ol

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.730352797333333

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.853735011695303

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8627763058844744

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
32.9962

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-propoxy-2-propanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Propoxy-2-propanol

> <CAS>
1569-01-3

> <SYNONYMS>
1-propoxypropan-2-ol

$$$$