Mrv2104 03112212012D          

 13 12  0  0  1  0            999 V2000
   -2.8581    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  2  1  4  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002334

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1

> <INCHI_KEY>
DATAGRPVKZEWHA-YFKPBYRVSA-N

> <FORMULA>
C7H14N2O3

> <MOLECULAR_WEIGHT>
174.2

> <EXACT_MASS>
174.100442319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005284320156680011

> <JCHEM_AVERAGE_POLARIZABILITY>
18.115907694654155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(ethyl-C-hydroxycarbonimidoyl)butanoic acid

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-3.3381410020637996

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.580195588963427

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1544537640213153

> <JCHEM_PKA_STRONGEST_BASIC>
9.53669340703791

> <JCHEM_POLAR_SURFACE_AREA>
95.91000000000001

> <JCHEM_REFRACTIVITY>
43.2769

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-(ethyl-C-hydroxycarbonimidoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$