Molecule

ID:88901

General Information
Structure
Molecular Formula
C₈H₈BrNO
Molecular Mass
214.05922
Exact Mass
212.97892588
Charge
0
InChI
InChI=1S/C8H8BrNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)
InChIKey
VOBKUOHHOWQHFZ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccccc1Br
Isomeric Smiles
N(c1c(cccc1)Br)C(=O)C
Calculated Properties
JChem
Acid pKa
13.0950775
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9797088
LogD (pH = 7.4)
1.979708
Log P
1.9797088
Molar Refractivity
48.5438
Polarizability
18.04236
Polar Surface Area
29.1
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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