Mrv1572004191601152D          

  9  8  0  0  0  0            999 V2000
    0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -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
    1.6204    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
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004253

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C6H13Cl2N/c1-2-9(5-3-7)6-4-8/h2-6H2,1H3

> <INCHI_KEY>
UQZPGHOJMQTOHB-UHFFFAOYSA-N

> <FORMULA>
C6H13Cl2N

> <MOLECULAR_WEIGHT>
170.08

> <EXACT_MASS>
169.0425048

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.83334373397021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(2-chloroethyl)(ethyl)amine

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.875957108333333

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.3323334228762045

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
43.4233

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(2-chloroethyl)ethylamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethylbis(2-chloroethyl)amine

> <CAS>
538-07-8

$$$$