Molecule

ID:76017

General Information
Structure
Molecular Formula
C₈H₁₀N₂O₂S
Molecular Mass
198.2422
Exact Mass
198.04629857
Charge
0
InChI
InChI=1S/C8H10N2O2S/c11-5-7-6-13-8(9-7)10-1-3-12-4-2-10/h5-6H,1-4H2
InChIKey
JPJSUXPYPAQDDL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1csc(n1)N1CCOCC1
Isomeric Smiles
n1c(N2CCOCC2)scc1C=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5928569
LogD (pH = 7.4)
1.5928771
Log P
1.5928775
Molar Refractivity
50.4416
Polarizability
18.575964
Polar Surface Area
42.43
Rotatable Bonds
2
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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