Molecule
ID:116842
General Information
Molecular Formula
C₁₁H₈N₂O₂S
Molecular Mass
232.25842
Exact Mass
232.03064851
Charge
0
InChI
InChI=1S/C11H8N2O2S/c14-10-9(12-11(15)13-10)7-5-16-8-4-2-1-3-6(7)8/h1-5,9H,(H2,12,13,14,15)
InChIKey
HJAGVZNIDXBAHO-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=O)C(N1)c1csc2c1cccc2
Isomeric Smiles
c1(C2C(=O)NC(=O)N2)csc2c1cccc2
Calculated Properties
JChem
Acid pKa
9.5732
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.3621975
LogD (pH = 7.4)
1.3593621
Log P
1.3622338
Molar Refractivity
58.7441
Polarizability
23.70906
Polar Surface Area
58.2
Rotatable Bonds
1
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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