Molecule

ID:43894

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrO
Molecular Mass
257.16678
Exact Mass
256.04627716
Charge
0
InChI
InChI=1S/C12H17BrO/c1-12(2,3)10-4-6-11(7-5-10)14-9-8-13/h4-7H,8-9H2,1-3H3
InChIKey
FUKSVLFLNLWAFM-UHFFFAOYSA-N
Canonic Smiles
BrCCOc1ccc(cc1)C(C)(C)C
Isomeric Smiles
C(c1ccc(cc1)OCCBr)(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.210616
LogD (pH = 7.4)
4.210616
Log P
4.210616
Molar Refractivity
63.5139
Polarizability
24.58786
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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