Mrv0541 05061304462D          

 13 12  0  0  0  0            999 V2000
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023109

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N3O4/c7-4(5(11)12)1-3(10)2-9-6(8)13/h3-4,10H,1-2,7H2,(H,11,12)(H3,8,9,13)

> <INCHI_KEY>
WSFLFFUIEVIDJY-UHFFFAOYSA-N

> <FORMULA>
C6H13N3O4

> <MOLECULAR_WEIGHT>
191.1851

> <EXACT_MASS>
191.090605919

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
18.129761741289176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-hydroxy-5-[(C-hydroxycarbonimidoyl)amino]pentanoic acid

> <ALOGPS_LOGP>
-3.57

> <JCHEM_LOGP>
-4.614723139920643

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.808849627163502

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0267457740802284

> <JCHEM_PKA_STRONGEST_BASIC>
9.698561281118318

> <JCHEM_POLAR_SURFACE_AREA>
139.66000000000003

> <JCHEM_REFRACTIVITY>
53.5835

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-hydroxy-5-(C-hydroxycarbonimidoylamino)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Hydroxycitrulline

> <CAS>
3618-90-4

$$$$