Mrv1652305201900052D          

 13 12  0  0  0  0            999 V2000
   15.7468   -4.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4613   -2.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   -6.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6047   -4.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   -3.7456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7468   -6.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   -4.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4613   -5.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4613   -3.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4613   -6.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6047   -4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3193   -3.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023808

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)NC(CCC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)

> <INCHI_KEY>
KSMRODHGGIIXDV-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O4

> <MOLECULAR_WEIGHT>
188.1812

> <EXACT_MASS>
188.079706882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.664229715952835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carbamoyl-2-acetamidobutanoic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-1.9199580303333328

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.381439356540206

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.75633472581357

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3808132816834044

> <JCHEM_POLAR_SURFACE_AREA>
109.49

> <JCHEM_REFRACTIVITY>
42.5537

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-L-glutamine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023808

> <GENERIC_NAME>
N-Acetylglutamine

$$$$