Mrv0541 02241201212D          

 13 12  0  0  0  0            999 V2000
   13.8660   -6.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4384   -6.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2950   -5.1891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7239   -5.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5805   -7.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2950   -6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7239   -6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5805   -6.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0094   -6.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8674   -6.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5818   -6.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1528   -6.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8674   -7.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011165

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O5/c7-3(6(12)13)1-4(9)8-2-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
ZTEDWFWBGPKUOD-UHFFFAOYSA-N

> <FORMULA>
C6H10N2O5

> <MOLECULAR_WEIGHT>
190.154

> <EXACT_MASS>
190.05897144

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.673781474504583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(carboxymethyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-3.51

> <JCHEM_LOGP>
-4.68529273279168

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.669342476912815

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7049614808565918

> <JCHEM_PKA_STRONGEST_BASIC>
8.4332435688762

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
39.3362

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011165

> <GENERIC_NAME>
L-beta-aspartyl-L-glycine

$$$$