Molecule

ID:52219

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃O₃S
Molecular Mass
257.3094
Exact Mass
257.08341236
Charge
0
InChI
InChI=1S/C10H15N3O3S/c1-14-7-4-6(12-10(17)13-11)5-8(15-2)9(7)16-3/h4-5H,11H2,1-3H3,(H2,12,13,17)
InChIKey
XNRLYRGZEKWEMJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1cc(OC)c(c(c1)OC)OC
Isomeric Smiles
NNC(=S)Nc1cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
9.257504
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.9913916
LogD (pH = 7.4)
0.9920227
Log P
0.99779075
Molar Refractivity
71.4623
Polarizability
26.87023
Polar Surface Area
77.77
Rotatable Bonds
4
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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