Molecule

ID:116265

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃OS
Molecular Mass
221.27884
Exact Mass
221.06228299
Charge
0
InChI
InChI=1S/C10H11N3OS/c11-10-13-12-9(14-10)6-7-15-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)
InChIKey
YQRSNFWUSGHUIS-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)CCSc1ccccc1
Isomeric Smiles
o1c(nnc1CCSc1ccccc1)N
Calculated Properties
JChem
Acid pKa
12.880613
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3691006
LogD (pH = 7.4)
1.3690997
Log P
1.369101
Molar Refractivity
62.6044
Polarizability
22.82853
Polar Surface Area
64.94
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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