Molecule

ID:86647

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O₂S₂
Molecular Mass
327.8097
Exact Mass
326.99029626
Charge
0
InChI
InChI=1S/C12H10ClN3O2S2/c1-8-2-4-9(5-3-8)15-20(17,18)11-10(13)14-12-16(11)6-7-19-12/h2-7,15H,1H3
InChIKey
VXNXFNHXEIMTIL-UHFFFAOYSA-N
Canonic Smiles
Clc1nc2n(c1S(=O)(=O)Nc1ccc(cc1)C)ccs2
Isomeric Smiles
S(=O)(=O)(c1c(nc2n1ccs2)Cl)Nc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
6.1755843
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6274893
LogD (pH = 7.4)
1.7986025
Log P
2.7041
Molar Refractivity
90.5052
Polarizability
30.702728
Polar Surface Area
63.47
Rotatable Bonds
2
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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