Mrv0541 02241207402D          

 13 13  0  0  0  0            999 V2000
   -1.7438    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -0.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    0.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    0.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    0.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    1.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    0.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013493

> <DATABASE_NAME>
foodb

> <SMILES>
CC(NC1=NC(=O)CN1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11)

> <INCHI_KEY>
SKIVBBIKOOPRPR-UHFFFAOYSA-N

> <FORMULA>
C7H11N3O3

> <MOLECULAR_WEIGHT>
185.1805

> <EXACT_MASS>
185.080041233

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.687150075698078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)amino]propanoic acid

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-1.1350625950000002

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.9134160129795825

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.940846736023845

> <JCHEM_PKA_STRONGEST_BASIC>
1.6217160744229013

> <JCHEM_POLAR_SURFACE_AREA>
82

> <JCHEM_REFRACTIVITY>
43.673100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-methyl-4-oxo-5H-imidazol-2-yl)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013493

> <GENERIC_NAME>
(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine

$$$$