Molecule

ID:27277

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃OS₂
Molecular Mass
239.31726
Exact Mass
239.01870392
Charge
0
InChI
InChI=1S/C9H9N3OS2/c10-12-8(13)5-14-9-11-6-3-1-2-4-7(6)15-9/h1-4H,5,10H2,(H,12,13)
InChIKey
CERPICSYASCOGL-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)SCC(=O)NN
Calculated Properties
JChem
Acid pKa
12.021115
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4867233
LogD (pH = 7.4)
1.4891295
Log P
1.4891701
Molar Refractivity
61.8994
Polarizability
25.01879
Polar Surface Area
68.01
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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