
  Mrv0541 05161318262D          

  5  4  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
    0.0000    0.0000    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
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004301

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC\C=C\Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+

> <INCHI_KEY>
HJGHXDNIPAWLLE-OWOJBTEDSA-N

> <FORMULA>
C3H5ClO

> <MOLECULAR_WEIGHT>
92.524

> <EXACT_MASS>
92.002892489

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.55456025253826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-chloroprop-2-en-1-ol

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.5298702816666665

> <ALOGPS_LOGS>
0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.57758243866936

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5461654413260213

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
22.2256

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-3-chloroallyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
