Molecule

ID:60496

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₄S
Molecular Mass
320.36354
Exact Mass
320.083078
Charge
0
InChI
InChI=1S/C15H16N2O4S/c1-21-12-5-2-10(3-6-12)4-7-13(18)17-15-16-11(9-22-15)8-14(19)20/h2-3,5-6,9H,4,7-8H2,1H3,(H,19,20)(H,16,17,18)
InChIKey
KJVUETNOKAGTFN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CCC(=O)Nc1scc(n1)CC(=O)O
Isomeric Smiles
c1(nc(CC(=O)O)cs1)NC(=O)CCc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.785228
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.9822842
LogD (pH = 7.4)
-0.5704841
Log P
2.698835
Molar Refractivity
82.3244
Polarizability
31.227297
Polar Surface Area
88.52
Rotatable Bonds
7
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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