Molecule

ID:41883

General Information
Structure
Molecular Formula
C₁₀H₉N₃S
Molecular Mass
203.26356
Exact Mass
203.0517183
Charge
0
InChI
InChI=1S/C10H9N3S/c11-10(14)13-8-3-4-9-7(6-8)2-1-5-12-9/h1-6H,(H3,11,13,14)
InChIKey
PNVSGRJLTPVPTJ-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc2c(c1)cccn2
Isomeric Smiles
C(=S)(Nc1cc2c(nccc2)cc1)N
Calculated Properties
JChem
Acid pKa
9.525928
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.8848245
LogD (pH = 7.4)
1.9213268
Log P
1.9249349
Molar Refractivity
61.5099
Polarizability
24.556784
Polar Surface Area
50.94
Rotatable Bonds
1
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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