Molecule

ID:36859

General Information
Structure
Molecular Formula
C₁₂H₁₀N₄O₃S₂
Molecular Mass
322.3628
Exact Mass
322.0194322
Charge
0
InChI
InChI=1S/C12H10N4O3S2/c13-6-5-11(17)15-9-1-3-10(4-2-9)21(18,19)16-12-14-7-8-20-12/h1-4,7-8H,5H2,(H,14,16)(H,15,17)
InChIKey
YYEZAZSGBIPTHO-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
Isomeric Smiles
c1c(ccc(c1)S(=O)(=O)Nc1sccn1)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
6.7681046
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.971684
LogD (pH = 7.4)
0.4416162
Log P
0.99184155
Molar Refractivity
77.7583
Polarizability
29.691143
Polar Surface Area
111.95
Rotatable Bonds
4
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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