Molecule

ID:36581

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈Cl₂N₂O₂S₂
Molecular Mass
335.22942
Exact Mass
333.94042487
Charge
0
InChI
InChI=1S/C11H8Cl2N2O2S2/c12-5-1-6(13)3-7(2-5)14-9(16)4-8-10(17)15-11(18)19-8/h1-3,8H,4H2,(H,14,16)(H,15,17,18)
InChIKey
CXIUWMZLLOTKED-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Cl)cc(c1)Cl)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1cc(cc(c1)Cl)Cl)S
Calculated Properties
JChem
Acid pKa
5.5587378
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9264026
LogD (pH = 7.4)
2.101404
Log P
3.1725945
Molar Refractivity
80.4045
Polarizability
30.856894
Polar Surface Area
58.53
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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