Mrv1572004191602272D          

  9  7  0  0  0  0            999 V2000
   -0.3609    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516    0.6252    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4641   -1.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -0.8038    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7696    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
> <DATABASE_ID>
DBSALT001448

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C[N+](C)(C)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H

> <INCHI_KEY>
HOPSCVCBEOCPJZ-UHFFFAOYSA-N

> <FORMULA>
C5H12ClNO2

> <MOLECULAR_WEIGHT>
153.61

> <EXACT_MASS>
153.0556563

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
12.109574810337293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(trimethylazaniumyl)acetate hydrochloride

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-4.494183842471745

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2595637800263866

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
52.8234

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Bet hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001448

> <NAME>
Betaine hydrochloride

> <DRUG_DRUGBANK_ID>
DB06756

> <DRUG_NAME>
Betaine

> <CAS_NUMBER>
590-46-5

> <UNII>
JK8U8K4D6K

$$$$