Molecule

ID:91110

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂OS
Molecular Mass
180.22692
Exact Mass
180.03573389
Charge
0
InChI
InChI=1S/C8H8N2OS/c9-6-7-2-1-3-10-8(7)12-5-4-11/h1-3,11H,4-5H2
InChIKey
ZXRLAWLANDGWMO-UHFFFAOYSA-N
Canonic Smiles
OCCSc1ncccc1C#N
Isomeric Smiles
n1c(c(ccc1)C#N)SCCO
Calculated Properties
JChem
Acid pKa
15.422982
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8845554
LogD (pH = 7.4)
0.8845568
Log P
0.88455683
Molar Refractivity
49.1906
Polarizability
18.63565
Polar Surface Area
56.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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