Molecule

ID:75731

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrO
Molecular Mass
211.05528
Exact Mass
209.96802684
Charge
0
InChI
InChI=1S/C9H7BrO/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8H,5H2
InChIKey
BSAIUCUXHVGXNK-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(c2c1cccc2)Br
Isomeric Smiles
O=C1CC(c2ccccc12)Br
Calculated Properties
JChem
Acid pKa
15.09619
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3017395
LogD (pH = 7.4)
2.3017395
Log P
2.3017395
Molar Refractivity
47.1217
Polarizability
17.884184
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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