Molecule

ID:17338

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂OS
Molecular Mass
182.2428
Exact Mass
182.05138395
Charge
0
InChI
InChI=1S/C8H10N2OS/c1-2-3-12-8-9-4-7(6-11)5-10-8/h4-6H,2-3H2,1H3
InChIKey
WIMOKHQOYWCCPI-UHFFFAOYSA-N
Canonic Smiles
CCCSc1ncc(cn1)C=O
Isomeric Smiles
c1(ncc(cn1)C=O)SCCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8447883
LogD (pH = 7.4)
1.8447933
Log P
1.8447933
Molar Refractivity
51.333
Polarizability
19.044643
Polar Surface Area
42.85
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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