Molecule

ID:85649

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂S
Molecular Mass
164.22752
Exact Mass
164.04081927
Charge
0
InChI
InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)
InChIKey
CWIYBOJLSWJGKV-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)nc([nH]2)S
Isomeric Smiles
n1c([nH]c2c1cc(cc2)C)S
Calculated Properties
JChem
Acid pKa
8.288723
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.4652336
LogD (pH = 7.4)
2.4985192
Log P
2.5503826
Molar Refractivity
47.4928
Polarizability
19.504879
Polar Surface Area
28.68
Rotatable Bonds
0
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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