Molecule
ID:70447
General Information
Molecular Formula
C₄H₅BrO₂
Molecular Mass
164.9853
Exact Mass
163.9472914
Charge
0
InChI
InChI=1S/C4H5BrO2/c1-3(6)4(7)2-5/h2H2,1H3
InChIKey
HOJZUQSKSVMXON-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C(=O)CBr
Isomeric Smiles
C(C(=O)C(=O)C)Br
Calculated Properties
JChem
Acid pKa
14.323151
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1183386
LogD (pH = 7.4)
1.1183385
Log P
1.1183386
Molar Refractivity
29.2775
Polarizability
11.289815
Polar Surface Area
34.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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