Molecule

ID:57271

General Information
Structure
Molecular Formula
C₈H₈BrNO
Molecular Mass
214.05922
Exact Mass
212.97892588
Charge
0
InChI
InChI=1S/C8H8BrNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKey
DCPLOIFDMMEBQZ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccccc1
Isomeric Smiles
C(=O)(Nc1ccccc1)CBr
Calculated Properties
JChem
Acid pKa
13.678116
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9337952
LogD (pH = 7.4)
1.9337951
Log P
1.9337952
Molar Refractivity
48.6577
Polarizability
17.952051
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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