Molecule

ID:90158

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrClNO
Molecular Mass
262.53086
Exact Mass
260.95560359
Charge
0
InChI
InChI=1S/C9H9BrClNO/c1-5-8(12-6(2)13)4-3-7(10)9(5)11/h3-4H,1-2H3,(H,12,13)
InChIKey
KKYLGFXKQCOIOC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(c(c1C)Cl)Br
Isomeric Smiles
N(c1c(c(c(cc1)Br)Cl)C)C(=O)C
Calculated Properties
JChem
Acid pKa
14.150705
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.097175
LogD (pH = 7.4)
3.097175
Log P
3.097175
Molar Refractivity
58.3898
Polarizability
21.764328
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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