Mrv0541 05041403552D          

 13 12  0  0  1  0            999 V2000
   -0.7441    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
  5 13  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM042330

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O4/c7-5(6(10)11)2-1-3-8(12)4-9/h4-5,12H,1-3,7H2,(H,10,11)/t5-/m0/s1

> <INCHI_KEY>
KORLZEIJSHHTDW-YFKPBYRVSA-N

> <FORMULA>
C6H12N2O4

> <MOLECULAR_WEIGHT>
176.1705

> <EXACT_MASS>
176.079706882

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.743442053966167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(N-hydroxyformamido)pentanoic acid

> <ALOGPS_LOGP>
-2.82

> <JCHEM_LOGP>
-3.6508647776336427

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.43297887502933

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0470357880346883

> <JCHEM_PKA_STRONGEST_BASIC>
9.30376888396684

> <JCHEM_POLAR_SURFACE_AREA>
103.86

> <JCHEM_REFRACTIVITY>
39.9264

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-(N-hydroxyformamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N5-formyl-N5-hydroxy-L-ornithine

$$$$