Molecule

ID:78997

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂OS
Molecular Mass
168.21622
Exact Mass
168.03573389
Charge
0
InChI
InChI=1S/C7H8N2OS/c1-11-7-5(6(8)10)3-2-4-9-7/h2-4H,1H3,(H2,8,10)
InChIKey
YDYXNHSKBIZKFD-UHFFFAOYSA-N
Canonic Smiles
CSc1ncccc1C(=O)N
Isomeric Smiles
n1c(c(ccc1)C(=O)N)SC
Calculated Properties
JChem
Acid pKa
12.977219
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8285965
LogD (pH = 7.4)
0.8288857
Log P
0.82888836
Molar Refractivity
46.0519
Polarizability
17.180307
Polar Surface Area
55.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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