Molecule

ID:45091

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂S
Molecular Mass
198.2422
Exact Mass
198.04629857
Charge
0
InChI
InChI=1S/C8H10N2O2S/c9-7(11)6-4-1-2-12-3-5(4)13-8(6)10/h1-3,10H2,(H2,9,11)
InChIKey
NXXFLPNSJIRRSJ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1c(N)sc2c1CCOC2
Isomeric Smiles
c1(c(sc2c1CCOC2)N)C(=O)N
Calculated Properties
JChem
Acid pKa
14.9844885
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.63950264
LogD (pH = 7.4)
0.63950276
Log P
0.63950276
Molar Refractivity
50.7633
Polarizability
18.46986
Polar Surface Area
78.34
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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