Molecule

ID:90122

General Information
Structure
MolImage
Molecular Formula
C₈H₇Br₂NO
Molecular Mass
292.95528
Exact Mass
290.88943785
Charge
0
InChI
InChI=1S/C8H7Br2NO/c1-5(12)11-8-3-6(9)2-7(10)4-8/h2-4H,1H3,(H,11,12)
InChIKey
NHDWYJQAQKUDHW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(Br)cc(c1)Br
Isomeric Smiles
N(c1cc(cc(c1)Br)Br)C(=O)C
Calculated Properties
JChem
Acid pKa
13.853052
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7484615
LogD (pH = 7.4)
2.7484612
Log P
2.7484615
Molar Refractivity
56.1666
Polarizability
21.110865
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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