Molecule

ID:84136

General Information
Structure
Molecular Formula
C₉H₉Br₂NO
Molecular Mass
306.98186
Exact Mass
304.90508791
Charge
0
InChI
InChI=1S/C9H9Br2NO/c10-6-5-9(13)12-8-3-1-7(11)2-4-8/h1-4H,5-6H2,(H,12,13)
InChIKey
ZFUGLAQIZREBFH-UHFFFAOYSA-N
Canonic Smiles
BrCCC(=O)Nc1ccc(cc1)Br
Isomeric Smiles
N(c1ccc(cc1)Br)C(=O)CCBr
Calculated Properties
JChem
Acid pKa
14.100205
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9395607
LogD (pH = 7.4)
2.9395607
Log P
2.9395607
Molar Refractivity
60.9799
Polarizability
22.807194
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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