Molecule

ID:56239

General Information
Structure
Molecular Formula
C₁₁H₁₆N₂O₂S
Molecular Mass
240.32194
Exact Mass
240.09324876
Charge
0
InChI
InChI=1S/C11H16N2O2S/c1-8-9(10(14)15)16-11(12-8)13-6-4-2-3-5-7-13/h2-7H2,1H3,(H,14,15)
InChIKey
YCRUVXKIIACRBR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc(nc1C)N1CCCCCC1
Isomeric Smiles
n1c(N2CCCCCC2)sc(c1C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8898044
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0230882
LogD (pH = 7.4)
-0.57922703
Log P
2.6406598
Molar Refractivity
63.5431
Polarizability
23.732021
Polar Surface Area
53.43
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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