Molecule

ID:88911

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂S
Molecular Mass
198.2422
Exact Mass
198.04629857
Charge
0
InChI
InChI=1S/C8H10N2O2S/c1-3-12-7(11)6-4-9-8(13-2)10-5-6/h4-5H,3H2,1-2H3
InChIKey
LVNRRUKCFUSBDL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1)SC
Isomeric Smiles
n1c(ncc(c1)C(=O)OCC)SC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7170222
LogD (pH = 7.4)
1.7170235
Log P
1.7170235
Molar Refractivity
52.2011
Polarizability
19.758215
Polar Surface Area
52.08
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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