Mrv1718005101811492D          

 10  9  0  0  1  0            999 V2000
   -0.4903   -4.1950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903   -3.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2048   -2.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -2.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6337   -2.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241   -2.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241   -2.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -3.3701    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3481   -3.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
DBMET02102

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCC(O)=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1

> <INCHI_KEY>
WHUUTDBJXJRKMK-VKHMYHEASA-M

> <FORMULA>
C5H8NO4

> <MOLECULAR_WEIGHT>
146.1213

> <EXACT_MASS>
146.045332749

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.047226088876188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-carboxybutanoate

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-3.241447075983049

> <ALOGPS_LOGS>
0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.27124634014693

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8777772810395947

> <JCHEM_PKA_STRONGEST_BASIC>
9.536217151721164

> <JCHEM_POLAR_SURFACE_AREA>
103.45

> <JCHEM_REFRACTIVITY>
42.1248

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen glutamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02102

> <NAME>
Glutamate

> <UNII>
J0V4V954NI

$$$$