Molecule

ID:104149

General Information
Structure
MolImage
Molecular Formula
C₄H₇BrO₂
Molecular Mass
167.00118
Exact Mass
165.96294146
Charge
0
InChI
InChI=1S/C4H7BrO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)
InChIKey
YAQLSKVCTLCIIE-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Br
Isomeric Smiles
CCC(Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0921578
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.78711635
LogD (pH = 7.4)
-1.8717941
Log P
1.59078
Molar Refractivity
29.3983
Polarizability
11.6533575
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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