Mrv0541 02241214312D          

 11  9  0  0  0  0            999 V2000
   -2.0141   -0.1708    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -0.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    1.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -0.9973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607    1.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758   -1.0676    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  CHG  2   1  -1  11   1
M  END
> <DATABASE_ID>
FDB010881

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].NC(CCC(O)=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4.Na/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+1/p-1

> <INCHI_KEY>
LPUQAYUQRXPFSQ-UHFFFAOYSA-M

> <FORMULA>
C5H8NNaO4

> <MOLECULAR_WEIGHT>
169.1111

> <EXACT_MASS>
169.035102424

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.024043159179275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-amino-4-carboxybutanoate

> <ALOGPS_LOGP>
-2.82

> <JCHEM_LOGP>
-3.241447075983049

> <ALOGPS_LOGS>
0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.27124634014693

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8777772810395925

> <JCHEM_PKA_STRONGEST_BASIC>
9.536217151721162

> <JCHEM_POLAR_SURFACE_AREA>
103.44999999999999

> <JCHEM_REFRACTIVITY>
42.1248

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-amino-4-carboxybutanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010881

> <GENERIC_NAME>
Monosodium glutamate

$$$$