Molecule

ID:8670

General Information
Structure
Molecular Formula
C₉H₈N₂S
Molecular Mass
176.23822
Exact Mass
176.04081927
Charge
0
InChI
InChI=1S/C9H8N2S/c12-9-10-6-7-11(9)8-4-2-1-3-5-8/h1-7H,(H,10,12)
InChIKey
VXEUGLRMYAXWKM-UHFFFAOYSA-N
Canonic Smiles
Sc1nccn1c1ccccc1
Isomeric Smiles
c1(n(ccn1)c1ccccc1)S
Calculated Properties
JChem
Acid pKa
8.197694
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1249166
LogD (pH = 7.4)
2.1924298
Log P
2.2567
Molar Refractivity
61.4895
Polarizability
20.50185
Polar Surface Area
17.82
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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