Molecule

ID:72386

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrCl₂NO
Molecular Mass
311.0025
Exact Mass
308.93228131
Charge
0
InChI
InChI=1S/C10H10BrCl2NO/c1-2-7(11)10(15)14-6-3-4-8(12)9(13)5-6/h3-5,7H,2H2,1H3,(H,14,15)
InChIKey
NQNRIFVEKSFDMB-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccc(c(c1)Cl)Cl)Br
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)Cl)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.255449
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.2331715
LogD (pH = 7.4)
4.2331705
Log P
4.2331715
Molar Refractivity
67.2852
Polarizability
25.542727
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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