Molecule

ID:32419

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO
Molecular Mass
256.13896
Exact Mass
255.02587607
Charge
0
InChI
InChI=1S/C11H14BrNO/c1-2-10(13-11(14)8-12)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)
InChIKey
YAPHGMLKADNBMD-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccccc1)NC(=O)CBr
Isomeric Smiles
N(C(=O)CBr)C(c1ccccc1)CC
Calculated Properties
JChem
Acid pKa
12.224108
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5797973
LogD (pH = 7.4)
2.5797915
Log P
2.5797973
Molar Refractivity
60.6547
Polarizability
23.407894
Polar Surface Area
29.1
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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