Mrv1652306031607302D          

  6  5  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    0.0000   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  4  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043973

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCC(Cl)=CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H3Cl3/c4-1-3(6)2-5/h1H,2H2

> <INCHI_KEY>
HIILBTHBHCLUER-UHFFFAOYSA-N

> <FORMULA>
C3H3Cl3

> <MOLECULAR_WEIGHT>
145.41

> <EXACT_MASS>
143.9300332

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
11.48405688768688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloroprop-1-ene

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.1212252366666666

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
29.9928

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloropropene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,2,3-Trichloropropene (TRCP)

> <CAS>
96-19-5

$$$$