Molecule

ID:56108

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO
Molecular Mass
242.11238
Exact Mass
241.01022601
Charge
0
InChI
InChI=1S/C10H12BrNO/c1-2-8-5-3-4-6-9(8)12-10(13)7-11/h3-6H,2,7H2,1H3,(H,12,13)
InChIKey
CGIDOBLJVWWXLQ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccccc1CC
Isomeric Smiles
C(C(=O)Nc1ccccc1CC)Br
Calculated Properties
JChem
Acid pKa
13.754716
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8917854
LogD (pH = 7.4)
2.8917851
Log P
2.8917854
Molar Refractivity
58.2999
Polarizability
21.508326
Polar Surface Area
29.1
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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