Molecule

ID:58948

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂S
Molecular Mass
251.30482
Exact Mass
251.07284767
Charge
0
InChI
InChI=1S/C11H13N3O2S/c1-7-12-13-11(17)14(7)9-6-8(15-2)4-5-10(9)16-3/h4-6H,1-3H3,(H,13,17)
InChIKey
DSATXMLZZQOMDP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)n1c(C)nnc1S)OC
Isomeric Smiles
n1nc(n(c1C)c1cc(ccc1OC)OC)S
Calculated Properties
JChem
Acid pKa
7.671534
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.71149087
LogD (pH = 7.4)
0.53492737
Log P
0.7146
Molar Refractivity
79.0728
Polarizability
26.409243
Polar Surface Area
49.17
Rotatable Bonds
2
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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