Molecule

ID:75639

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO
Molecular Mass
242.11238
Exact Mass
241.01022601
Charge
0
InChI
InChI=1S/C10H12BrNO/c1-7(2)12-10(13)8-3-5-9(11)6-4-8/h3-7H,1-2H3,(H,12,13)
InChIKey
PWXNCWKINUCUPV-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)c1ccc(cc1)Br)C
Isomeric Smiles
N(C(C)C)C(=O)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
14.894499
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5896974
LogD (pH = 7.4)
2.5896978
Log P
2.5896978
Molar Refractivity
56.8233
Polarizability
21.476194
Polar Surface Area
29.1
Rotatable Bonds
2
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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