Molecule

ID:40491

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃OS
Molecular Mass
221.27884
Exact Mass
221.06228299
Charge
0
InChI
InChI=1S/C10H11N3OS/c1-14-9-4-2-8(3-5-9)6-15-10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKey
KFYAPEBBSZVGIF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CSc1n[nH]cn1
Isomeric Smiles
n1c(n[nH]c1)SCc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
9.087763
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3608205
LogD (pH = 7.4)
2.3522954
Log P
2.360937
Molar Refractivity
62.7494
Polarizability
23.287138
Polar Surface Area
50.8
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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