Molecule

ID:113161

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂OS
Molecular Mass
156.20552
Exact Mass
156.03573389
Charge
0
InChI
InChI=1S/C6H8N2OS/c1-4-3-5(9)8-6(7-4)10-2/h3H,1-2H3,(H,7,8,9)
InChIKey
OCOHPSHRDKBGOZ-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(C)cc(n1)O
Isomeric Smiles
n1c(nc(cc1O)C)SC
Calculated Properties
JChem
Acid pKa
12.26769
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7789156
LogD (pH = 7.4)
1.7789941
Log P
1.779001
Molar Refractivity
42.3131
Polarizability
15.84284
Polar Surface Area
46.01
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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