Mrv0541 02241217362D          

 14 14  0  0  0  0            999 V2000
   -1.6092   -0.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    1.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    1.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    1.5682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -1.8155    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1138   -0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -1.1557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2066   -1.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960   -1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  2  10  -1  12   1
M  END
> <DATABASE_ID>
FDB000520

> <DATABASE_NAME>
foodb

> <SMILES>
C[N+](C)(C)C(CC1=CN=CN1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)

> <INCHI_KEY>
GPPYTCRVKHULJH-UHFFFAOYSA-N

> <FORMULA>
C9H15N3O2

> <MOLECULAR_WEIGHT>
197.2343

> <EXACT_MASS>
197.116426739

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.179131001211132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-4.51732507242313

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.822982942245382

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.025270364061525

> <JCHEM_PKA_STRONGEST_BASIC>
6.7044239385636715

> <JCHEM_POLAR_SURFACE_AREA>
68.81

> <JCHEM_REFRACTIVITY>
74.87899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3H-imidazol-4-yl)-2-(trimethylammonio)propanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000520

> <GENERIC_NAME>
L-Histidine trimethylbetaine

$$$$