Molecule

ID:12581

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃OS
Molecular Mass
221.27884
Exact Mass
221.06228299
Charge
0
InChI
InChI=1S/C10H11N3OS/c1-2-14-8-5-3-7(4-6-8)9-12-13-10(11)15-9/h3-6H,2H2,1H3,(H2,11,13)
InChIKey
IJWTVHRMEPWMSL-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1nnc(s1)N
Isomeric Smiles
n1nc(sc1c1ccc(cc1)OCC)N
Calculated Properties
JChem
Acid pKa
14.91749
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8275155
LogD (pH = 7.4)
1.8275228
Log P
1.8275229
Molar Refractivity
71.8763
Polarizability
23.010143
Polar Surface Area
61.03
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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