Molecule

ID:80686

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃S
Molecular Mass
203.26356
Exact Mass
203.0517183
Charge
0
InChI
InChI=1S/C10H9N3S/c11-10(14)8-1-3-9(4-2-8)13-6-5-12-7-13/h1-7H,(H2,11,14)
InChIKey
QUJXJNDFQWCYLF-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1ccc(cc1)n1cncc1
Isomeric Smiles
n1(c2ccc(cc2)C(=S)N)cncc1
Calculated Properties
JChem
Acid pKa
13.163658
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.005164363
LogD (pH = 7.4)
0.6082232
Log P
0.6462
Molar Refractivity
71.0757
Polarizability
23.646889
Polar Surface Area
43.84
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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