Molecule

ID:75751

General Information
Structure
Molecular Formula
C₁₁H₁₄BrNO
Molecular Mass
256.13896
Exact Mass
255.02587607
Charge
0
InChI
InChI=1S/C11H14BrNO/c1-8(2)7-13-11(14)9-4-3-5-10(12)6-9/h3-6,8H,7H2,1-2H3,(H,13,14)
InChIKey
GHVOBCARUCCRSY-UHFFFAOYSA-N
Canonic Smiles
CC(CNC(=O)c1cccc(c1)Br)C
Isomeric Smiles
Brc1cccc(c1)C(=O)NCC(C)C
Calculated Properties
JChem
Acid pKa
14.661934
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0606172
LogD (pH = 7.4)
3.060618
Log P
3.060618
Molar Refractivity
61.4001
Polarizability
23.295588
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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