Molecule

ID:31731

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrO₂
Molecular Mass
245.11302
Exact Mass
244.00989166
Charge
0
InChI
InChI=1S/C10H13BrO2/c1-12-9-3-5-10(6-4-9)13-8-2-7-11/h3-6H,2,7-8H2,1H3
InChIKey
FNLXODLTOAZUTD-UHFFFAOYSA-N
Canonic Smiles
BrCCCOc1ccc(cc1)OC
Isomeric Smiles
c1(ccc(cc1)OCCCBr)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5678482
LogD (pH = 7.4)
2.5678482
Log P
2.5678482
Molar Refractivity
56.1766
Polarizability
21.747677
Polar Surface Area
18.46
Rotatable Bonds
5
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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