Molecule
ID:118113
General Information
Molecular Formula
C₉H₈N₂OS₂
Molecular Mass
224.30262
Exact Mass
224.00780489
Charge
0
InChI
InChI=1S/C9H8N2OS2/c10-8(12)7-5(4-14-9(7)11)6-2-1-3-13-6/h1-4H,11H2,(H2,10,12)
InChIKey
AOKUOQRFZXRQBM-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(N)scc1c1cccs1
Isomeric Smiles
c1(c(csc1N)c1sccc1)C(=O)N
Calculated Properties
JChem
Acid pKa
15.3322315
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0157714
LogD (pH = 7.4)
2.0157714
Log P
2.0157714
Molar Refractivity
58.1286
Polarizability
22.584908
Polar Surface Area
69.11
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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