Molecule

ID:69979

General Information
Structure
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Molecular Formula
C₉H₉BrO
Molecular Mass
213.07116
Exact Mass
211.98367691
Charge
0
InChI
InChI=1S/C9H9BrO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey
WPDWOCRJBPXJFM-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)c1ccccc1)Br
Isomeric Smiles
C(=O)(C(C)Br)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.927364
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8224967
LogD (pH = 7.4)
2.8224967
Log P
2.8224967
Molar Refractivity
48.6914
Polarizability
18.58847
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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