Molecule

ID:64459

General Information
Structure
Molecular Formula
C₅H₅BrO
Molecular Mass
160.9966
Exact Mass
159.95237678
Charge
0
InChI
InChI=1S/C5H5BrO/c6-4-2-1-3-5(4)7/h2H,1,3H2
InChIKey
WJZDXONSAPNKGB-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC=C1Br
Isomeric Smiles
C1(=CCCC1=O)Br
Calculated Properties
JChem
Acid pKa
19.379215
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.5951093
LogD (pH = 7.4)
1.5951093
Log P
1.5951093
Molar Refractivity
32.349
Polarizability
11.924245
Polar Surface Area
17.07
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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