Molecule

ID:113415

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂S
Molecular Mass
178.2541
Exact Mass
178.05646933
Charge
0
InChI
InChI=1S/C9H10N2S/c1-2-12-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)
InChIKey
UGCOPUIBNABIEP-UHFFFAOYSA-N
Canonic Smiles
CCSc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)SCC
Calculated Properties
JChem
Acid pKa
10.481625
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8017266
LogD (pH = 7.4)
2.824384
Log P
2.8250012
Molar Refractivity
51.9985
Polarizability
21.438362
Polar Surface Area
28.68
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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