Mrv1909 02212016382D          

  5  4  0  0  0  0            999 V2000
   -1.0721    0.2068    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    0.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3582    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03335

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1

> <INCHI_KEY>
WEGOLYBUWCMMMY-VKHMYHEASA-N

> <FORMULA>
C3H7BrO

> <MOLECULAR_WEIGHT>
138.991

> <EXACT_MASS>
137.968027493

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001206861311552485

> <JCHEM_AVERAGE_POLARIZABILITY>
10.230255035996414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-bromopropan-2-ol

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.7479830626666666

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.727896239239426

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9178181849566744

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
25.0069

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropane-2-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03335

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00069

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(+)-1-bromo-2-propanol

> <SYNONYMS>
(S)-(+)-1-Bromo-2-propanol

$$$$