Molecule

ID:78990

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂OS
Molecular Mass
196.26938
Exact Mass
196.06703401
Charge
0
InChI
InChI=1S/C9H12N2OS/c1-2-6-13-9-7(8(10)12)4-3-5-11-9/h3-5H,2,6H2,1H3,(H2,10,12)
InChIKey
JIYBJKGFAMWNDO-UHFFFAOYSA-N
Canonic Smiles
CCCSc1ncccc1C(=O)N
Isomeric Smiles
n1c(c(ccc1)C(=O)N)SCCC
Calculated Properties
JChem
Acid pKa
12.965907
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6041757
LogD (pH = 7.4)
1.6044384
Log P
1.6044407
Molar Refractivity
55.3737
Polarizability
20.854698
Polar Surface Area
55.98
Rotatable Bonds
4
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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