Molecule

ID:17526

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂OS
Molecular Mass
194.2535
Exact Mass
194.05138395
Charge
0
InChI
InChI=1S/C9H10N2OS/c1-2-12-6-4-3-5-7-8(6)11-9(10)13-7/h3-5H,2H2,1H3,(H2,10,11)
InChIKey
JHGMOMZRSFGBFV-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc2c1nc(s2)N
Isomeric Smiles
c12c(sc(n2)N)cccc1OCC
Calculated Properties
JChem
Acid pKa
17.136402
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1603534
LogD (pH = 7.4)
2.1678362
Log P
2.1679325
Molar Refractivity
52.5142
Polarizability
21.103874
Polar Surface Area
48.14
Rotatable Bonds
2
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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