Molecule

ID:35568

General Information
Structure
Molecular Formula
C₁₀H₁₁BrClNO
Molecular Mass
276.55744
Exact Mass
274.97125366
Charge
0
InChI
InChI=1S/C10H11BrClNO/c1-2-9(11)10(14)13-8-5-3-4-7(12)6-8/h3-6,9H,2H2,1H3,(H,13,14)
InChIKey
KIBAYTYPNJPQHJ-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1cccc(c1)Cl)Br
Isomeric Smiles
C(=O)(Nc1cc(Cl)ccc1)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.23643
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6291265
LogD (pH = 7.4)
3.629126
Log P
3.6291265
Molar Refractivity
62.4804
Polarizability
23.542307
Polar Surface Area
29.1
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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