Mrv1652305271900172D          

  5  4  0  0  0  0            999 V2000
   18.6164   -3.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1875   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9020   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4730   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1875   -4.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003274

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

> <INCHI_KEY>
ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

> <FORMULA>
C4H10O

> <MOLECULAR_WEIGHT>
74.1216

> <EXACT_MASS>
74.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.065725629445156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropan-1-ol

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.7257261073333335

> <ALOGPS_LOGS>
0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.32703147494006

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7809564328612169

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
22.005499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutanol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003274

> <GENERIC_NAME>
2-Methyl-1-propanol

$$$$