Molecule

ID:117656

General Information
Structure
Molecular Formula
C₁₀H₁₄N₂O₂S
Molecular Mass
226.29536
Exact Mass
226.0775987
Charge
0
InChI
InChI=1S/C10H14N2O2S/c13-10(14)9(8-1-6-15-7-8)12-4-2-11-3-5-12/h1,6-7,9,11H,2-5H2,(H,13,14)
InChIKey
IGKNVIQDAQYKJO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1cscc1)N1CCNCC1
Isomeric Smiles
c1(C(N2CCNCC2)C(=O)O)cscc1
Calculated Properties
JChem
Acid pKa
4.6182966
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6670779
LogD (pH = 7.4)
-1.6285826
Log P
-1.6259205
Molar Refractivity
58.2918
Polarizability
22.892723
Polar Surface Area
52.57
Rotatable Bonds
3
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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