Molecule

ID:58944

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄O₂S
Molecular Mass
238.2663
Exact Mass
238.05244658
Charge
0
InChI
InChI=1S/C9H10N4O2S/c1-14-6-3-4-8(15-2)7(5-6)13-9(16)10-11-12-13/h3-5H,1-2H3,(H,10,12,16)
InChIKey
FUGQRJFPUAIEBK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)n1nnnc1S)OC
Isomeric Smiles
n1nn(c(n1)S)c1c(ccc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
7.2697077
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.465743
LogD (pH = 7.4)
1.1231735
Log P
1.4727848
Molar Refractivity
63.4024
Polarizability
23.801933
Polar Surface Area
62.06
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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