Mrv1572004221604562D          

 12 10  0  0  0  0            999 V2000
   -1.1250   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    1.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -1.3640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    1.4939    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5250   -2.0785    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5250   -0.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  4  0  0  0
  8  7  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_ID>
CHEM018556

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N2O2.ClH/c1-8-7(10)11-6-5-9(2,3)4;/h5-6H2,1-4H3;1H

> <INCHI_KEY>
RPJDIXRPQHHJFC-UHFFFAOYSA-N

> <FORMULA>
C7H17ClN2O2

> <MOLECULAR_WEIGHT>
196.68

> <EXACT_MASS>
196.0978555

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
17.577954653194652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl({2-[(methylcarboximidato)oxy]ethyl})azanium hydrochloride

> <ALOGPS_LOGP>
-2.87

> <JCHEM_LOGP>
-3.25576880696641

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.399752718402535

> <JCHEM_PKA_STRONGEST_BASIC>
2.957133299254361

> <JCHEM_POLAR_SURFACE_AREA>
44.650000000000006

> <JCHEM_REFRACTIVITY>
66.2598

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl({2-[(methylcarboximidato)oxy]ethyl})azanium hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methylcarbamylcholine chloride

> <CAS>
14721-76-7

$$$$