Mrv1572004191601122D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004124

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2

> <INCHI_KEY>
OSDWBNJEKMUWAV-UHFFFAOYSA-N

> <FORMULA>
C3H5Cl

> <MOLECULAR_WEIGHT>
76.52

> <EXACT_MASS>
76.0079779

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
7.517976144338548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloroprop-1-ene

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.5672646106666663

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
20.475

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Allyl chloride

> <CAS>
107-05-1

> <SYNONYMS>
1,3-Propanediamine, N1,N1-dimethyl-, polymer with 2-(chloromethyl)oxirane, compd. with 3-chloro-1-propene; 1-Propene, 3-chloro-; 3-chloropropene; 3-Chloropropylene; Allyl Chlorid

> <TYPES>
Human Neurotoxin

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