Molecule

ID:58098

General Information
Structure
MolImage
Molecular Formula
C₅H₇BrO
Molecular Mass
163.01248
Exact Mass
161.96802684
Charge
0
InChI
InChI=1S/C5H7BrO/c6-3-5(7)4-1-2-4/h4H,1-3H2
InChIKey
WCCCDMWRBVVYCQ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)C1CC1
Isomeric Smiles
C(=O)(CBr)C1CC1
Calculated Properties
JChem
Acid pKa
17.491928
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.6089151
LogD (pH = 7.4)
1.6089151
Log P
1.6089151
Molar Refractivity
31.3307
Polarizability
12.165466
Polar Surface Area
17.07
Rotatable Bonds
2
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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