Mrv0541 02231217472D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    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
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04592

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCC(Br)=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H7BrO/c1-4(5)2-3-6/h6H,1-3H2

> <INCHI_KEY>
RTKMFQOHBDVEBC-UHFFFAOYSA-N

> <FORMULA>
C4H7BrO

> <MOLECULAR_WEIGHT>
151.002

> <EXACT_MASS>
149.968027493

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.579840924663605e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
11.372681853872095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromobut-3-en-1-ol

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.6741035416666665

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.902286621657826

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4041398316868676

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
29.823599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04592

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Bromo-3-buten-1-ol

$$$$