Mrv1652304062013262D          

 13 12  0  0  0  0            999 V2000
 2500.2753 2499.7653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.5605 2499.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8458 2499.7653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.1309 2499.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4159 2499.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6990 2499.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.4159 2500.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5605 2498.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9901 2499.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7052 2499.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4199 2499.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7052 2500.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2753 2500.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  1  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063795

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)/t3-/m0/s1

> <INCHI_KEY>
KLKHFFMNGWULBN-VKHMYHEASA-N

> <FORMULA>
C6H11N3O4

> <MOLECULAR_WEIGHT>
189.171

> <EXACT_MASS>
189.074955846

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.257594134364155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-amino-3-carbamoylpropanamido]acetic acid

> <ALOGPS_LOGP>
-3.37

> <JCHEM_LOGP>
-5.397239611697938

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.036769938212988

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.429800945039131

> <JCHEM_PKA_STRONGEST_BASIC>
7.347071219264442

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
41.1584

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-amino-3-carbamoylpropanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063795

> <GENERIC_NAME>
Asparaginylglycine

$$$$