Molecule

ID:122581

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂S
Molecular Mass
164.22752
Exact Mass
164.04081927
Charge
0
InChI
InChI=1S/C8H8N2S/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)
InChIKey
XGIDEUICZZXBFQ-UHFFFAOYSA-N
Canonic Smiles
SCc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)CS
Calculated Properties
JChem
Acid pKa
9.61921
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.4522083
LogD (pH = 7.4)
1.6042813
Log P
1.6091342
Molar Refractivity
47.2384
Polarizability
19.581528
Polar Surface Area
28.68
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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