Molecule
ID:120536
General Information
Molecular Formula
C₁₀H₉BrO
Molecular Mass
225.08186
Exact Mass
223.98367691
Charge
0
InChI
InChI=1S/C10H9BrO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3/b3-2+
InChIKey
ZQNVTVOTCKZKHJ-NSCUHMNNSA-N
Canonic Smiles
CC(=O)/C=C/c1ccc(cc1)Br
Isomeric Smiles
C(=C\c1ccc(Br)cc1)/C(=O)C
Calculated Properties
JChem
Acid pKa
19.6838
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2344644
LogD (pH = 7.4)
3.2344644
Log P
3.2344644
Molar Refractivity
54.2338
Polarizability
20.330923
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
No Data Available
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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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