Molecule

ID:56182

General Information
Structure
MolImage
Molecular Formula
C₉H₉Br₂NO
Molecular Mass
306.98186
Exact Mass
304.90508791
Charge
0
InChI
InChI=1S/C9H9Br2NO/c1-6-4-7(11)2-3-8(6)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
InChIKey
SDGIGHAMXMUCHR-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1C)Br
Isomeric Smiles
C(C(=O)Nc1ccc(cc1C)Br)Br
Calculated Properties
JChem
Acid pKa
13.758894
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2159693
LogD (pH = 7.4)
3.215969
Log P
3.2159693
Molar Refractivity
61.3217
Polarizability
22.745169
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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