Molecule

ID:86671

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrClNO
Molecular Mass
248.50428
Exact Mass
246.93995353
Charge
0
InChI
InChI=1S/C8H7BrClNO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)
InChIKey
BVADKOYGDKTWMU-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(c(c1)Cl)Br
Isomeric Smiles
N(c1cc(c(cc1)Br)Cl)C(=O)C
Calculated Properties
JChem
Acid pKa
13.97964
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5837536
LogD (pH = 7.4)
2.5837533
Log P
2.5837536
Molar Refractivity
53.3486
Polarizability
20.029305
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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