Molecule
ID:70699
General Information
Molecular Formula
C₉H₉BrO
Molecular Mass
213.07116
Exact Mass
211.98367691
Charge
0
InChI
InChI=1S/C9H9BrO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,6H2,1H3
InChIKey
HARITLZHGNEHDS-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(cc1)C(=O)C
Isomeric Smiles
C(=O)(C)c1ccc(cc1)CBr
Calculated Properties
JChem
Acid pKa
16.088215
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3036306
LogD (pH = 7.4)
2.3036306
Log P
2.3036306
Molar Refractivity
49.3112
Polarizability
18.582096
Polar Surface Area
17.07
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
No Data Available
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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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