Mrv0541 02231219012D          

 10  9  0  0  0  0            999 V2000
   -0.7966   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -1.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    1.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB010644

> <DATABASE_NAME>
foodb

> <SMILES>
NC(CCCC=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)

> <INCHI_KEY>
GFXYTQPNNXGICT-UHFFFAOYSA-N

> <FORMULA>
C6H11NO3

> <MOLECULAR_WEIGHT>
145.1564

> <EXACT_MASS>
145.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.58705086857519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-oxohexanoic acid

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-2.9081307015216913

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.358758006099542

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.249930329891595

> <JCHEM_PKA_STRONGEST_BASIC>
9.326169290087433

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
34.963300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allysine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010644

> <GENERIC_NAME>
L-2-Amino-6-oxohexanoic acid

$$$$