Molecule

ID:54749

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₄S₂
Molecular Mass
342.39396
Exact Mass
342.04564695
Charge
0
InChI
InChI=1S/C12H14N4O4S2/c1-3-10-14-15-11(21-10)16-22(18,19)9-6-4-8(5-7-9)13-12(17)20-2/h4-7H,3H2,1-2H3,(H,13,17)(H,15,16)
InChIKey
HMNDTWGMDYIPIJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)CC
Isomeric Smiles
S(=O)(=O)(Nc1sc(nn1)CC)c1ccc(NC(=O)OC)cc1
Calculated Properties
JChem
Acid pKa
6.586177
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.5706196
LogD (pH = 7.4)
0.96620816
Log P
1.6008092
Molar Refractivity
83.2489
Polarizability
31.47855
Polar Surface Area
110.28
Rotatable Bonds
5
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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