Mrv0541 02241216442D          

 12 11  0  0  0  0            999 V2000
    2.1784   -1.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -1.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -0.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    0.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    0.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    1.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023125

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
NEEQFPMRODQIKX-UHFFFAOYSA-N

> <FORMULA>
C5H8N2O5

> <MOLECULAR_WEIGHT>
176.1274

> <EXACT_MASS>
176.043321376

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.82130258076501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(carboxyformamido)propanoic acid

> <ALOGPS_LOGP>
-3.39

> <JCHEM_LOGP>
-4.378489900515075

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.780205911494308

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5394938645152516

> <JCHEM_PKA_STRONGEST_BASIC>
8.50299163559421

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
34.937200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(carboxyformamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
L-2-Amino-3-(oxalylamino)propanoic acid

> <CAS>
5302-45-4

$$$$