Molecule

ID:56152

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrCl₂NO
Molecular Mass
282.94934
Exact Mass
280.90098118
Charge
0
InChI
InChI=1S/C8H6BrCl2NO/c9-4-7(13)12-6-3-1-2-5(10)8(6)11/h1-3H,4H2,(H,12,13)
InChIKey
YFSBEKSZGIWPPL-UHFFFAOYSA-N
Canonic Smiles
Clc1c(NC(=O)CBr)cccc1Cl
Isomeric Smiles
C(C(=O)Nc1c(c(ccc1)Cl)Cl)Br
Calculated Properties
JChem
Acid pKa
12.212205
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1418846
LogD (pH = 7.4)
3.1418784
Log P
3.1418846
Molar Refractivity
58.2673
Polarizability
21.955986
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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