Molecule

ID:82736

General Information
Structure
Molecular Formula
C₁₀H₁₂ClN₃O₃S₂
Molecular Mass
321.80358
Exact Mass
321.00086094
Charge
0
InChI
InChI=1S/C10H12ClN3O3S2/c11-7-1-3-8(4-2-7)19(16,17)14-5-6-18-10(14)9(15)13-12/h1-4,10H,5-6,12H2,(H,13,15)
InChIKey
QSEDNOKNZJUECI-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1SCCN1S(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
N1(S(=O)(=O)c2ccc(cc2)Cl)C(C(=O)NN)SCC1
Calculated Properties
JChem
Acid pKa
10.928716
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.71522266
LogD (pH = 7.4)
0.7159842
Log P
0.716111
Molar Refractivity
75.4156
Polarizability
29.95779
Polar Surface Area
92.5
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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