Molecule

ID:52863

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂OS
Molecular Mass
168.21622
Exact Mass
168.03573389
Charge
0
InChI
InChI=1S/C7H8N2OS/c10-4-6-3-8-7-5-11-2-1-9(6)7/h3-4H,1-2,5H2
InChIKey
RKHPMFNLYOWIRY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc2n1CCSC2
Isomeric Smiles
C1Cn2c(CS1)ncc2C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.029363712
LogD (pH = 7.4)
0.015771197
Log P
0.016384322
Molar Refractivity
45.5261
Polarizability
16.843496
Polar Surface Area
34.89
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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