Molecule

ID:38682

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₆N₂O₄S
Molecular Mass
380.41704
Exact Mass
380.083078
Charge
0
InChI
InChI=1S/C20H16N2O4S/c23-19(24)17(18-21-9-10-27-18)22-20(25)26-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-10,16-17H,11H2,(H,22,25)(H,23,24)
InChIKey
WSMJGKBXDVPSJT-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(c1nccs1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
n1ccsc1C(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.6618547
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.588721
LogD (pH = 7.4)
0.119318105
Log P
3.314868
Molar Refractivity
99.1267
Polarizability
39.5325
Polar Surface Area
88.52
Rotatable Bonds
6
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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