Molecule

ID:40594

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂S
Molecular Mass
162.21164
Exact Mass
162.0251692
Charge
0
InChI
InChI=1S/C8H6N2S/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)
InChIKey
INQXGZFDGDSRIF-UHFFFAOYSA-N
Canonic Smiles
Sc1cnc2c(n1)cccc2
Isomeric Smiles
n1c(cnc2c1cccc2)S
Calculated Properties
JChem
Acid pKa
7.759016
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9844296
LogD (pH = 7.4)
1.8361962
Log P
1.9867431
Molar Refractivity
45.7737
Polarizability
19.154863
Polar Surface Area
25.78
Rotatable Bonds
0
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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