Molecule
ID:118112
General Information
Molecular Formula
C₁₁H₁₀N₂OS
Molecular Mass
218.2749
Exact Mass
218.05138395
Charge
0
InChI
InChI=1S/C11H10N2OS/c12-10(14)9-8(6-15-11(9)13)7-4-2-1-3-5-7/h1-6H,13H2,(H2,12,14)
InChIKey
XYFVTAJLRZWIKJ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(N)scc1c1ccccc1
Isomeric Smiles
c1(c(csc1N)c1ccccc1)C(=O)N
Calculated Properties
JChem
Acid pKa
15.517092
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2386234
LogD (pH = 7.4)
2.2386234
Log P
2.2386234
Molar Refractivity
61.2387
Polarizability
23.899313
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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