Mrv1652305271900232D          

 10  9  0  0  1  0            999 V2000
   24.8397  -15.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2672  -15.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1251  -14.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9817  -16.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4107  -16.5158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4107  -15.6908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.6962  -15.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6962  -16.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1251  -15.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9817  -15.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  6  5  1  6  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022992

> <DATABASE_NAME>
foodb

> <SMILES>
CN[C@H](CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1

> <INCHI_KEY>
HOKKHZGPKSLGJE-GSVOUGTGSA-N

> <FORMULA>
C5H9NO4

> <MOLECULAR_WEIGHT>
147.1293

> <EXACT_MASS>
147.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.175055068911252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(methylamino)butanedioic acid

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-3.2736424766128556

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.999787472023925

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4571202479278589

> <JCHEM_PKA_STRONGEST_BASIC>
10.33837281139982

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
31.307299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N methyl D aspartate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022992

> <GENERIC_NAME>
N-Methyl-D-aspartic acid

$$$$