Molecule

ID:82508

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀N₄O₂S
Molecular Mass
284.3778
Exact Mass
284.1306969
Charge
0
InChI
InChI=1S/C12H20N4O2S/c1-9(2)19(17,18)10-8-14-12(15-11(10)13)16-6-4-3-5-7-16/h8-9H,3-7H2,1-2H3,(H2,13,14,15)
InChIKey
PVIHKPOAMYVAHH-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(ncc1S(=O)(=O)C(C)C)N1CCCCC1
Isomeric Smiles
S(=O)(=O)(c1cnc(nc1N)N1CCCCC1)C(C)C
Calculated Properties
JChem
Acid pKa
16.570545
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.3694537
LogD (pH = 7.4)
1.3705194
Log P
1.370533
Molar Refractivity
77.2578
Polarizability
29.00646
Polar Surface Area
89.18
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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