Molecule

ID:31468

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO₂
Molecular Mass
257.12372
Exact Mass
256.00989166
Charge
0
InChI
InChI=1S/C11H13BrO2/c1-7-5-11(14-3)8(2)4-9(7)10(13)6-12/h4-5H,6H2,1-3H3
InChIKey
AHWKVVWQCWDAEO-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cc(C)c(cc1C)OC
Isomeric Smiles
c1(cc(c(cc1C)OC)C)C(=O)CBr
Calculated Properties
JChem
Acid pKa
15.810572
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1229038
LogD (pH = 7.4)
3.1229038
Log P
3.1229038
Molar Refractivity
60.7431
Polarizability
22.82148
Polar Surface Area
26.3
Rotatable Bonds
3
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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