Molecule

ID:116214

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂OS
Molecular Mass
194.2535
Exact Mass
194.05138395
Charge
0
InChI
InChI=1S/C9H10N2OS/c1-11-7-4-3-6(12-2)5-8(7)13-9(11)10/h3-5,10H,1-2H3
InChIKey
KNTMUWQCLYTQAY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)sc(=N)n2C
Isomeric Smiles
c1(=N)n(c2c(s1)cc(cc2)OC)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0809134
LogD (pH = 7.4)
1.8385705
Log P
1.8661041
Molar Refractivity
65.8775
Polarizability
20.713621
Polar Surface Area
36.32
Rotatable Bonds
1
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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