Molecule

ID:56130

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrClNO
Molecular Mass
262.53086
Exact Mass
260.95560359
Charge
0
InChI
InChI=1S/C9H9BrClNO/c1-6-2-3-7(4-8(6)11)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
InChIKey
KVGQZOYCOMSLOA-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(c(c1)Cl)C
Isomeric Smiles
C(C(=O)Nc1cc(c(cc1)C)Cl)Br
Calculated Properties
JChem
Acid pKa
13.707444
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0512614
LogD (pH = 7.4)
3.0512612
Log P
3.0512614
Molar Refractivity
58.5037
Polarizability
21.662283
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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