Molecule

ID:79436

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrO
Molecular Mass
257.16678
Exact Mass
256.04627716
Charge
0
InChI
InChI=1S/C12H17BrO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10H2,1H3
InChIKey
GKLMJONYGGTHHM-UHFFFAOYSA-N
Canonic Smiles
CCCCCCOc1ccc(cc1)Br
Isomeric Smiles
Brc1ccc(cc1)OCCCCCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.7973638
LogD (pH = 7.4)
4.7973638
Log P
4.7973638
Molar Refractivity
63.2196
Polarizability
24.757673
Polar Surface Area
9.23
Rotatable Bonds
6
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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