Molecule

ID:79972

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrO
Molecular Mass
239.10844
Exact Mass
237.99932697
Charge
0
InChI
InChI=1S/C11H11BrO/c1-7(13)8-2-4-9(5-3-8)10-6-11(10)12/h2-5,10-11H,6H2,1H3/t10-,11-/m0/s1
InChIKey
IZPFRNGYGYSBPA-QWRGUYRKSA-N
Canonic Smiles
Br[C@H]1C[C@H]1c1ccc(cc1)C(=O)C
Isomeric Smiles
O=C(c1ccc(cc1)[C@@H]1C[C@@H]1Br)C
Calculated Properties
JChem
Acid pKa
16.187012
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.543499
LogD (pH = 7.4)
2.543499
Log P
2.543499
Molar Refractivity
56.4764
Polarizability
21.445692
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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