Mrv2104 03142209022D          

 12 12  0  0  1  0            999 V2000
    0.3807    0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    0.6347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3337    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    0.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -1.8723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -1.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    1.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    1.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
  5 12  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002343

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@](N)(CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1

> <INCHI_KEY>
HNDVDQJCIGZPNO-YFKPBYRVSA-N

> <FORMULA>
C6H9N3O2

> <MOLECULAR_WEIGHT>
155.157

> <EXACT_MASS>
155.069476542

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9860702634327274

> <JCHEM_AVERAGE_POLARIZABILITY>
14.754739034097117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-3.09

> <JCHEM_LOGP>
-3.6160224799542067

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.941172308417478

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.849972676704367

> <JCHEM_PKA_STRONGEST_BASIC>
9.437137464922305

> <JCHEM_POLAR_SURFACE_AREA>
92.0

> <JCHEM_REFRACTIVITY>
38.059

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-histidine

> <JCHEM_VEBER_RULE>
0

$$$$