Valerylglycine.mol
  Mrv1652305271900322D          

 11 10  0  0  0  0            999 V2000
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022321

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c1-2-3-4-6(9)8-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)

> <INCHI_KEY>
NYZBWOSRZJKQAI-UHFFFAOYSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.183

> <EXACT_MASS>
159.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.667799983186008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-pentanamidoacetic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.2610442230000001

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.910035040352945

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.166378613948901

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6779496411899242

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
39.2761

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valerylglycine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022321

> <GENERIC_NAME>
Valerylglycine

$$$$