Molecule

ID:64458

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrO
Molecular Mass
175.02318
Exact Mass
173.96802684
Charge
0
InChI
InChI=1S/C6H7BrO/c7-5-3-1-2-4-6(5)8/h3H,1-2,4H2
InChIKey
KYNHSQQWQIIFTG-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC=C1Br
Isomeric Smiles
C1(=CCCCC1=O)Br
Calculated Properties
JChem
Acid pKa
19.857466
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.039678
LogD (pH = 7.4)
2.039678
Log P
2.039678
Molar Refractivity
36.95
Polarizability
13.713156
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
No Data Available
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Molecule Details
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References
Bioactivity
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