Molecule

ID:18208

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrO
Molecular Mass
229.11362
Exact Mass
228.01497704
Charge
0
InChI
InChI=1S/C10H13BrO/c1-8-3-4-9(2)10(7-8)12-6-5-11/h3-4,7H,5-6H2,1-2H3
InChIKey
JBISLHJJABQJNR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1OCCBr)C
Isomeric Smiles
c1(c(ccc(c1)C)C)OCCBr
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6924024
LogD (pH = 7.4)
3.6924024
Log P
3.6924024
Molar Refractivity
54.9304
Polarizability
20.8686
Polar Surface Area
9.23
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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