Molecule

ID:44539

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BrO₂
Molecular Mass
293.15582
Exact Mass
292.00989166
Charge
0
InChI
InChI=1S/C14H13BrO2/c15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11/h1-8,16H,9-10H2
InChIKey
LDXCLIDRDMAUAX-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(c(c1)Br)OCc1ccccc1
Isomeric Smiles
c1(c(OCc2ccccc2)ccc(c1)CO)Br
Calculated Properties
JChem
Acid pKa
14.931391
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5414505
LogD (pH = 7.4)
3.5414505
Log P
3.5414505
Molar Refractivity
71.5725
Polarizability
27.61707
Polar Surface Area
29.46
Rotatable Bonds
4
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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