Mrv1652308152201172D          

 12 12  0  0  0  0            999 V2000
    0.0759    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    0.1006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5037    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    1.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -0.7234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187   -1.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    0.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -0.6746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
 11 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006123

> <DATABASE_NAME>
M2MDB

> <SMILES>
CN1C=NC(C[C@H](N)C(O)=O)=C1

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

> <INCHI_KEY>
BRMWTNUJHUMWMS-LURJTMIESA-N

> <FORMULA>
C7H11N3O2

> <MOLECULAR_WEIGHT>
169.1811

> <EXACT_MASS>
169.085126611

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.096998267038032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid hydrate

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-3.0704187479965057

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9645875066516765

> <JCHEM_PKA_STRONGEST_BASIC>
9.2503166513801

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
42.39

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-histidine hydrate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24006

> <GENERIC_NAME>
1-Methylhistidine

$$$$