Molecule

ID:72103

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Cl₃N₂OS
Molecular Mass
335.63666
Exact Mass
333.95011696
Charge
0
InChI
InChI=1S/C12H9Cl3N2OS/c1-6(13)11(18)17-12-16-10(5-19-12)7-2-3-8(14)9(15)4-7/h2-6H,1H3,(H,16,17,18)
InChIKey
MJBJYHZUSMJJIN-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1scc(n1)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
c1(nc(cs1)c1cc(c(cc1)Cl)Cl)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
10.559223
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.9012685
LogD (pH = 7.4)
4.900986
Log P
4.9012723
Molar Refractivity
79.2236
Polarizability
31.46044
Polar Surface Area
41.99
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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