Molecule

ID:90655

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO₂
Molecular Mass
243.09714
Exact Mass
241.99424159
Charge
0
InChI
InChI=1S/C10H11BrO2/c1-10(2,9(12)13)7-5-3-4-6-8(7)11/h3-6H,1-2H3,(H,12,13)
InChIKey
FLSGJYHPNFXLSS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1Br)(C)C
Isomeric Smiles
Brc1ccccc1C(C(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
3.3337986
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3280135
LogD (pH = 7.4)
0.060027484
Log P
3.4787474
Molar Refractivity
54.0639
Polarizability
21.033709
Polar Surface Area
37.3
Rotatable Bonds
2
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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