Mrv1572004191602102D          

 11 10  0  0  0  0            999 V2000
    1.4289   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007958

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCC(=O)N(CC=C)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2

> <INCHI_KEY>
MDBGGTQNNUOQRC-UHFFFAOYSA-N

> <FORMULA>
C8H12ClNO

> <MOLECULAR_WEIGHT>
173.64

> <EXACT_MASS>
173.0607417

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.546284280805892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N,N-bis(prop-2-en-1-yl)acetamide

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.41690726

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.581755019552335

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
47.337900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-N,N-diallylacetamide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Allidochlor

> <CAS>
93-71-0

$$$$