Mrv0541 02231217362D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   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
    1.2375   -0.7145    0.0000 Br  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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04320

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC(Br)=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H5BrO/c1-3(4)2-5/h5H,1-2H2

> <INCHI_KEY>
InChIKey=MDFFZNIQPLKQSG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.449936280175095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
135.952377429

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5BrO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromoprop-2-en-1-ol

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.6141438026666666

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MASS>
136.975

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.08593250703797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.198613121421592

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
24.9582

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromo-2-propene-1-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04320

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Bromo-2-Propene-1-Ol

$$$$