Molecule

ID:117850

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₄O₂S
Molecular Mass
298.40438
Exact Mass
298.14634696
Charge
0
InChI
InChI=1S/C13H22N4O2S/c1-10-13(16-6-4-14-5-7-16)11(2)17(15-10)12-3-8-20(18,19)9-12/h12,14H,3-9H2,1-2H3
InChIKey
JGUMVLQIMLRVEG-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1N1CCNCC1)C)C1CCS(=O)(=O)C1
Isomeric Smiles
n1(c(c(c(n1)C)N1CCNCC1)C)C1CS(=O)(=O)CC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.7850425
LogD (pH = 7.4)
-2.144955
Log P
-0.9157635
Molar Refractivity
90.4376
Polarizability
30.808245
Polar Surface Area
67.23
Rotatable Bonds
2
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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