Molecule

ID:11045

General Information
Structure
Molecular Formula
C₉H₉N₃S₂
Molecular Mass
223.31786
Exact Mass
223.0237893
Charge
0
InChI
InChI=1S/C9H9N3S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
InChIKey
BHIGBGKIAJJBGD-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)SCc1ccccc1
Isomeric Smiles
s1c(nnc1N)SCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.472951
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5367765
LogD (pH = 7.4)
2.5367782
Log P
2.5367782
Molar Refractivity
62.4569
Polarizability
22.895119
Polar Surface Area
51.8
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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