Molecule

ID:86386

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClN₃O₄S
Molecular Mass
339.7542
Exact Mass
339.0080545
Charge
0
InChI
InChI=1S/C13H10ClN3O4S/c14-11-4-3-9(6-15-11)13-16-12(17-21-13)8-22(18,19)7-10-2-1-5-20-10/h1-6H,7-8H2
InChIKey
JOOADRLCMSADFI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)c1onc(n1)CS(=O)(=O)Cc1ccco1
Isomeric Smiles
n1c(c2cnc(cc2)Cl)onc1CS(=O)(=O)Cc1ccco1
Calculated Properties
JChem
Acid pKa
15.273714
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.7655145
LogD (pH = 7.4)
1.765515
Log P
1.765515
Molar Refractivity
90.3411
Polarizability
31.23005
Polar Surface Area
99.09
Rotatable Bonds
5
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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