Mrv1718005011813102D          

  8  7  0  0  0  0            999 V2000
   -1.4314   -0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.4165    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -0.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    1.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    0.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02075

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C([H])C([H])(Br)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H7BrO/c1-3(4)2-5/h3,5H,2H2,1H3

> <INCHI_KEY>
DBTWOTKWIVISQR-UHFFFAOYSA-N

> <FORMULA>
C3H7BrO

> <MOLECULAR_WEIGHT>
138.992

> <EXACT_MASS>
137.968028

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.222382076030897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromopropan-1-ol

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.7479830626666666

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.535700674527885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0018845249615014

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
25.0069

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromopropan-1-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02075

> <NAME>
2-bromoethanol

> <UNII>
Z33995S34R

$$$$