Molecule

ID:84133

General Information
Structure
MolImage
Molecular Formula
C₉H₈Br₂ClNO
Molecular Mass
341.42692
Exact Mass
338.86611556
Charge
0
InChI
InChI=1S/C9H8Br2ClNO/c10-4-3-9(14)13-6-1-2-7(11)8(12)5-6/h1-2,5H,3-4H2,(H,13,14)
InChIKey
TWDHZNCEYWAMKZ-UHFFFAOYSA-N
Canonic Smiles
BrCCC(=O)Nc1ccc(c(c1)Cl)Br
Isomeric Smiles
N(c1ccc(c(c1)Cl)Br)C(=O)CCBr
Calculated Properties
JChem
Acid pKa
13.781456
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5436053
LogD (pH = 7.4)
3.543605
Log P
3.5436053
Molar Refractivity
65.7847
Polarizability
24.823536
Polar Surface Area
29.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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