Mrv0541 02241223122D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029637

> <DATABASE_NAME>
foodb

> <SMILES>
CCOCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3

> <INCHI_KEY>
XHMWPVBQGARKQM-UHFFFAOYSA-N

> <FORMULA>
C5H12O2

> <MOLECULAR_WEIGHT>
104.1476

> <EXACT_MASS>
104.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.31569423702945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethoxypropan-1-ol

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.1487848833333337

> <ALOGPS_LOGS>
0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.899710432740914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4052666567191237

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
28.918799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethoxy-1-propanol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB029637

> <GENERIC_NAME>
3-ethoxy-1-propanol

$$$$