N-a-acetylcitrulline.mol
  Mrv0541 02231218472D          

 15 14  0  0  0  0            999 V2000
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5  8  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 13  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000856

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)

> <INCHI_KEY>
WMQMIOYQXNRROC-UHFFFAOYSA-N

> <FORMULA>
C8H15N3O4

> <MOLECULAR_WEIGHT>
217.2224

> <EXACT_MASS>
217.106255983

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.500731011596848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(carbamoylamino)-2-acetamidopentanoic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-1.8510329956666667

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.030159592147179

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.872736838174396

> <JCHEM_PKA_STRONGEST_BASIC>
-1.059428559813096

> <JCHEM_POLAR_SURFACE_AREA>
121.52000000000001

> <JCHEM_REFRACTIVITY>
50.772800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylcitrulline

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000856

> <GENERIC_NAME>
N-a-Acetylcitrulline

> <SYNONYMS>
(2S)-2-(acetylamino)-5-[(aminocarbonyl)amino]pentanoate; (2S)-2-(acetylamino)-5-[(aminocarbonyl)amino]pentanoic acid; (2S)-2-acetamido-5-(carbamoylamino)pentanoate; (2S)-2-acetamido-5-(carbamoylamino)pentanoic acid; (S)-2-Acetamido-5-ureidopentanoate; (S)-2-Acetamido-5-ureidopentanoic acid; a-N-Acetylcitrulline; alpha-N-Acetylcitrulline; N-a-acetylcitrulline; N-acetyl citrulline; N-acetyl-L-citrulline; N-alpha-acetylcitrulline; N2-acetyl-N5-carbamoyl-L-Ornithine; Na-Acetyl-L-citrulline; OLN

$$$$