Mrv2104 03142208122D          

 13 13  0  0  1  0            999 V2000
   -1.0597   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    0.6347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3221    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    0.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -1.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -1.0876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    1.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    1.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    1.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002342

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@](N)(CC1=CN=CN1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

> <INCHI_KEY>
JDHILDINMRGULE-LURJTMIESA-N

> <FORMULA>
C7H11N3O2

> <MOLECULAR_WEIGHT>
169.184

> <EXACT_MASS>
169.085126606

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9880226958129197

> <JCHEM_AVERAGE_POLARIZABILITY>
16.68724631038983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-3.3988714686124912

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9164297170788513

> <JCHEM_PKA_STRONGEST_BASIC>
9.406155138702497

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
42.9557

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,methylhistidine

> <JCHEM_VEBER_RULE>
0

$$$$