Molecule

ID:75582

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO
Molecular Mass
256.13896
Exact Mass
255.02587607
Charge
0
InChI
InChI=1S/C11H14BrNO/c1-11(2,3)13-10(14)8-5-4-6-9(12)7-8/h4-7H,1-3H3,(H,13,14)
InChIKey
RCANCXBUPLNOOD-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)C(=O)NC(C)(C)C
Isomeric Smiles
N(C(C)(C)C)C(=O)c1cc(ccc1)Br
Calculated Properties
JChem
Acid pKa
14.872077
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.870274
LogD (pH = 7.4)
2.8702745
Log P
2.8702745
Molar Refractivity
61.4615
Polarizability
23.295538
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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