Molecule

ID:56149

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrClNO₂
Molecular Mass
278.53026
Exact Mass
276.95051821
Charge
0
InChI
InChI=1S/C9H9BrClNO2/c1-14-8-3-2-6(11)4-7(8)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
InChIKey
FUXRXEJSCPUNCC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)CBr)Cl
Isomeric Smiles
C(C(=O)Nc1cc(ccc1OC)Cl)Br
Calculated Properties
JChem
Acid pKa
11.957829
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3801684
LogD (pH = 7.4)
2.3801572
Log P
2.3801687
Molar Refractivity
59.9257
Polarizability
22.489813
Polar Surface Area
38.33
Rotatable Bonds
3
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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