Molecule

ID:72248

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO
Molecular Mass
214.05922
Exact Mass
212.97892588
Charge
0
InChI
InChI=1S/C8H8BrNO/c1-10-8(11)6-4-2-3-5-7(6)9/h2-5H,1H3,(H,10,11)
InChIKey
FKVCJQNPXXXZIE-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1ccccc1Br
Isomeric Smiles
c1(C(=O)NC)c(Br)cccc1
Calculated Properties
JChem
Acid pKa
13.468613
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8163147
LogD (pH = 7.4)
1.8163145
Log P
1.8163148
Molar Refractivity
47.6559
Polarizability
17.853456
Polar Surface Area
29.1
Rotatable Bonds
1
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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