Molecule

ID:30125

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BrO
Molecular Mass
243.1402
Exact Mass
242.0306271
Charge
0
InChI
InChI=1S/C11H15BrO/c1-9-5-3-6-11(10(9)2)13-8-4-7-12/h3,5-6H,4,7-8H2,1-2H3
InChIKey
WQJLOZXIOCMMJX-UHFFFAOYSA-N
Canonic Smiles
Cc1c(OCCCBr)cccc1C
Isomeric Smiles
c1(c(OCCCBr)cccc1C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7523623
LogD (pH = 7.4)
3.7523623
Log P
3.7523623
Molar Refractivity
59.7958
Polarizability
22.690983
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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