Molecule

ID:113162

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂OS
Molecular Mass
170.2321
Exact Mass
170.05138395
Charge
0
InChI
InChI=1S/C7H10N2OS/c1-3-11-7-8-5(2)4-6(10)9-7/h4H,3H2,1-2H3,(H,8,9,10)
InChIKey
GWLLWUMNUBVQDE-UHFFFAOYSA-N
Canonic Smiles
CCSc1nc(C)cc(n1)O
Isomeric Smiles
n1c(nc(cc1O)C)SCC
Calculated Properties
JChem
Acid pKa
12.262066
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0319512
LogD (pH = 7.4)
2.0320241
Log P
2.032031
Molar Refractivity
47.1109
Polarizability
17.678177
Polar Surface Area
46.01
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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