Molecule

ID:115548

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₂S
Molecular Mass
278.33016
Exact Mass
278.08374671
Charge
0
InChI
InChI=1S/C12H14N4O2S/c1-16-10(14-15-12(16)19)7-13-11(17)8-3-5-9(18-2)6-4-8/h3-6H,7H2,1-2H3,(H,13,17)(H,15,19)
InChIKey
DHRXMJVNYHXBIH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)NCc1nnc(n1C)S
Isomeric Smiles
n1(c(nnc1CNC(=O)c1ccc(cc1)OC)S)C
Calculated Properties
JChem
Acid pKa
7.4341164
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.60486865
LogD (pH = 7.4)
0.34022668
Log P
0.60974205
Molar Refractivity
75.9867
Polarizability
27.917208
Polar Surface Area
69.04
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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