Mrv1572004191603222D          

 10  8  0  0  0  0            999 V2000
   -0.3667   -1.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458    1.9846    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -0.8732    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7792    0.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  CHG  2   8   1  10  -1
M  END
> <DATABASE_ID>
CHEM011845

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15ClNO.ClH/c1-8(2,3)5-6(9)4-7;/h6,9H,4-5H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
CSPHGSFZFWKVDL-UHFFFAOYSA-M

> <FORMULA>
C6H15Cl2NO

> <MOLECULAR_WEIGHT>
188.09

> <EXACT_MASS>
187.0530695

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.378696985873862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-chloro-2-hydroxypropyl)trimethylazanium chloride

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-3.9380122488050784

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.617628615086655

> <JCHEM_PKA_STRONGEST_BASIC>
-3.840849243761096

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
51.207499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-chloro-2-hydroxypropyl)trimethylazanium chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Propanaminium, 3-chloro-2-hydroxy-N,N,N-trimethyl-, chloride

> <CAS>
3327-22-8

> <SYNONYMS>
(3-chloro-2-hydroxypropyl)trimethylammonium; Dextrosil

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