Molecule

ID:60119

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂S
Molecular Mass
176.23822
Exact Mass
176.04081927
Charge
0
InChI
InChI=1S/C9H8N2S/c12-9-10-6-8(11-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11,12)
InChIKey
ISOLPDRTYOTMTO-UHFFFAOYSA-N
Canonic Smiles
S=c1[nH]cc([nH]1)c1ccccc1
Isomeric Smiles
c1[nH]c(=S)[nH]c1c1ccccc1
Calculated Properties
JChem
Acid pKa
9.80225
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
1.8198789
LogD (pH = 7.4)
1.8183115
Log P
1.819899
Molar Refractivity
54.0186
Polarizability
20.695255
Polar Surface Area
24.06
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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