Molecule

ID:28264

General Information
Structure
Molecular Formula
C₁₂H₂₂N₄O₂S₂
Molecular Mass
318.45868
Exact Mass
318.11841796
Charge
0
InChI
InChI=1S/C12H22N4O2S2/c1-3-7-16-11(13-14-12(16)19)10-6-5-8-15(9-10)20(17,18)4-2/h10H,3-9H2,1-2H3,(H,14,19)
InChIKey
MLYRZFCEHYCWAR-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(S)nnc1C1CCCN(C1)S(=O)(=O)CC
Isomeric Smiles
n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)CCC
Calculated Properties
JChem
Acid pKa
7.7196264
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7687462
LogD (pH = 7.4)
0.6090628
Log P
0.77131605
Molar Refractivity
83.639
Polarizability
32.30324
Polar Surface Area
68.09
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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