Molecule

ID:81306

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃Cl₃N₂OS
Molecular Mass
327.65772
Exact Mass
325.98141709
Charge
0
InChI
InChI=1S/C11H13Cl3N2OS/c1-11(2,3)6-5-7(18-4)16(15-6)10(17)8(12)9(13)14/h5H,1-4H3
InChIKey
KHZNOKUIWROCBI-UHFFFAOYSA-N
Canonic Smiles
CSc1cc(nn1C(=O)C(=C(Cl)Cl)Cl)C(C)(C)C
Isomeric Smiles
n1(C(=O)C(=C(Cl)Cl)Cl)nc(C(C)(C)C)cc1SC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.145227
LogD (pH = 7.4)
4.1452274
Log P
4.1452274
Molar Refractivity
89.1604
Polarizability
30.329157
Polar Surface Area
34.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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