Molecule

ID:82500

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₂S
Molecular Mass
278.33016
Exact Mass
278.08374671
Charge
0
InChI
InChI=1S/C12H14N4O2S/c1-8(2)19(17,18)10-7-15-12(16-11(10)13)9-4-3-5-14-6-9/h3-8H,1-2H3,(H2,13,15,16)
InChIKey
FLVASRDRMAICRG-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(ncc1S(=O)(=O)C(C)C)c1cccnc1
Isomeric Smiles
S(=O)(=O)(c1cnc(nc1N)c1cnccc1)C(C)C
Calculated Properties
JChem
Acid pKa
16.33652
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.84687024
LogD (pH = 7.4)
0.8547658
Log P
0.8548676
Molar Refractivity
83.9954
Polarizability
28.742075
Polar Surface Area
98.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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