Molecule

ID:101358

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂S
Molecular Mass
176.23822
Exact Mass
176.04081927
Charge
0
InChI
InChI=1S/C9H8N2S/c10-7-3-4-8(11-6-7)9-2-1-5-12-9/h1-6H,10H2
InChIKey
WIWMMXAXMOQPRC-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(nc1)c1cccs1
Isomeric Smiles
c1(sccc1)c1ncc(N)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7304201
LogD (pH = 7.4)
1.7367893
Log P
1.7368711
Molar Refractivity
50.2556
Polarizability
20.19157
Polar Surface Area
38.91
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
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References
Bioactivity
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