Mrv1652306031609112D          

  7  6  0  0  0  0            999 V2000
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045369

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C5H12ClN/c1-7(2)5-3-4-6/h3-5H2,1-2H3

> <INCHI_KEY>
NYYRRBOMNHUCLB-UHFFFAOYSA-N

> <FORMULA>
C5H12ClN

> <MOLECULAR_WEIGHT>
121.61

> <EXACT_MASS>
121.0658271

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.718291428963749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-chloropropyl)dimethylamine

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.9146190486666668

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.684405095144715

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
34.1968

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-chloropropyl)dimethylamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-chloropropyldimethylammonium

> <CAS>
109-54-6

$$$$