Mrv0541 02241218472D          

  8  6  0  0  0  0            999 V2000
   -0.3095   -5.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -4.8615    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1195   -5.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   -4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484   -5.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -4.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -4.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -5.5882    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  CHG  2   2   1   8  -1
M  END
> <DATABASE_ID>
CHEM005104

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].C[N+](C)(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
SGMZJAMFUVOLNK-UHFFFAOYSA-M

> <FORMULA>
C5H14ClNO

> <MOLECULAR_WEIGHT>
139.624

> <EXACT_MASS>
139.076391782

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.565614618192706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)trimethylazanium chloride

> <ALOGPS_LOGP>
-4.00

> <JCHEM_LOGP>
-4.662269162805079

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.968714076810006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.249884462803304

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.193999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
choline chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
CHOLINE CHLORIDE

> <CAS>
67-48-1

> <SYNONYMS>
choline; Choline, chloride

$$$$