Molecule

ID:68614

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BrO
Molecular Mass
277.15642
Exact Mass
276.01497704
Charge
0
InChI
InChI=1S/C14H13BrO/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9H,10-11H2
InChIKey
ITJWNXBZSFIJTP-UHFFFAOYSA-N
Canonic Smiles
BrCc1cccc(c1)OCc1ccccc1
Isomeric Smiles
c1(cc(ccc1)CBr)OCc1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.312785
LogD (pH = 7.4)
4.312785
Log P
4.312785
Molar Refractivity
69.9842
Polarizability
26.857763
Polar Surface Area
9.23
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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