Mrv1572004191601102D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004057

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)C(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3

> <INCHI_KEY>
YIIMEMSDCNDGTB-UHFFFAOYSA-N

> <FORMULA>
C3H6ClNO

> <MOLECULAR_WEIGHT>
107.54

> <EXACT_MASS>
107.0137915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.694673378761038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethylcarbamoyl chloride

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
0.42379052833333314

> <ALOGPS_LOGS>
0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6623245191232345

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
24.972300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylcarbamyl chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dimethylcarbamyl chloride

> <CAS>
79-44-7

> <SYNONYMS>
Carbamic chloride, N,N-dimethyl-; Dimethylcarbamoyl chloride; dimethylcarbamoyl chloride; N,N-dimethylcarbamoyl chloride

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