Mrv1572004221604082D          

  7  6  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    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  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010410

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O2/c1-3-7-4-5(2)6/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
JOLQKTGDSGKSKJ-UHFFFAOYSA-N

> <FORMULA>
C5H12O2

> <MOLECULAR_WEIGHT>
104.149

> <EXACT_MASS>
104.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.104618825457738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethoxypropan-2-ol

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.2078304023333332

> <ALOGPS_LOGS>
0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.853754398454335

> <JCHEM_PKA_STRONGEST_BASIC>
-2.862767826116074

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
28.472199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethoxy-2-propanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Ethoxy-2-propanol

> <CAS>
1569-02-4

> <SYNONYMS>
1-ethoxypropan-2-ol

$$$$