Molecule

ID:33290

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂Cl₂N₂O₂S
Molecular Mass
331.21758
Exact Mass
329.99965399
Charge
0
InChI
InChI=1S/C13H12Cl2N2O2S/c1-8-2-4-9(5-3-8)20(18,19)17-13-7-12(16)10(14)6-11(13)15/h2-7,17H,16H2,1H3
InChIKey
USVABAQCWHPPMJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)Nc1cc(N)c(cc1Cl)Cl
Isomeric Smiles
S(=O)(=O)(Nc1cc(c(cc1Cl)Cl)N)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
8.983643
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3532171
LogD (pH = 7.4)
3.3436015
Log P
3.3534958
Molar Refractivity
82.2414
Polarizability
31.89134
Polar Surface Area
72.19
Rotatable Bonds
2
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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