Molecule

ID:32338

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrClNO
Molecular Mass
262.53086
Exact Mass
260.95560359
Charge
0
InChI
InChI=1S/C9H9BrClNO/c10-5-9(13)12-6-7-3-1-2-4-8(7)11/h1-4H,5-6H2,(H,12,13)
InChIKey
KOQPXSIDLBYMJC-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)NCc1ccccc1Cl
Isomeric Smiles
c1(CNC(=O)CBr)c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
12.0849285
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2447445
LogD (pH = 7.4)
2.2447367
Log P
2.2447445
Molar Refractivity
56.5167
Polarizability
21.741894
Polar Surface Area
29.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
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Molecule Details
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References
Bioactivity
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