Mrv0541 02241220582D          

  8  6  0  0  0  0            999 V2000
   -1.4289   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017249

> <DATABASE_NAME>
foodb

> <SMILES>
N.CC(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2.H3N/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);1H3

> <INCHI_KEY>
RKCHCKMAQPJXBM-UHFFFAOYSA-N

> <FORMULA>
C5H13NO2

> <MOLECULAR_WEIGHT>
119.1622

> <EXACT_MASS>
119.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.013040000176389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutanoic acid amine

> <JCHEM_LOGP>
1.208777894

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.01023295557517

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
26.4202

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
isovaleric acid amine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB017249

> <GENERIC_NAME>
Ammonium isovalerate

$$$$