Molecule

ID:57251

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄O₂S
Molecular Mass
252.29288
Exact Mass
252.06809664
Charge
0
InChI
InChI=1S/C10H12N4O2S/c1-15-7-3-6(4-8(5-7)16-2)9-12-13-10(17)14(9)11/h3-5H,11H2,1-2H3,(H,13,17)
InChIKey
FTJYAFXKNKTZIW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1)OC)c1nnc(n1N)S
Isomeric Smiles
n1nc(n(c1c1cc(cc(c1)OC)OC)N)S
Calculated Properties
JChem
Acid pKa
7.578573
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.41209108
LogD (pH = 7.4)
0.20540887
Log P
0.41561002
Molar Refractivity
80.6349
Polarizability
25.788776
Polar Surface Area
75.19
Rotatable Bonds
3
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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