Molecule

ID:33346

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂OS
Molecular Mass
180.22692
Exact Mass
180.03573389
Charge
0
InChI
InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)10-8(12)9-6/h2-4H,1H3,(H2,9,10,12)
InChIKey
KOFBRZWVWJCLGM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc([nH]2)S
Isomeric Smiles
n1c([nH]c2c1cc(cc2)OC)S
Calculated Properties
JChem
Acid pKa
7.916847
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7878842
LogD (pH = 7.4)
1.7675252
Log P
1.8792899
Molar Refractivity
48.9148
Polarizability
20.226074
Polar Surface Area
37.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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