Mrv1572004251603212D          

 12 10  0  0  1  0            999 V2000
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
  3 12  1  6  0  0  0
M  CHG  2   8  -1  11   1
M  END
> <DATABASE_ID>
CHEM006832

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[H][C@](N)(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/t3-;/m0./s1

> <INCHI_KEY>
LPUQAYUQRXPFSQ-DFWYDOINSA-M

> <FORMULA>
C5H8NNaO4

> <MOLECULAR_WEIGHT>
169.112

> <EXACT_MASS>
169.03510202

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.951697559185408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.72

> <JCHEM_LOGP>
-3.241447075983049

> <ALOGPS_LOGS>
0.27

> <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>
3.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (4S)-4-amino-4-carboxybutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MONOSODIUM GLUTAMATE

> <CAS>
142-47-2

> <SYNONYMS>
Monosodium L-glutamate

$$$$