Molecule

ID:88642

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₄S
Molecular Mass
330.35836
Exact Mass
330.06742794
Charge
0
InChI
InChI=1S/C16H14N2O4S/c1-11-5-7-12(8-6-11)23(20,21)18-14-4-3-9-17-13(14)10-15(18)16(19)22-2/h3-10H,1-2H3
InChIKey
ZPNINBMTDIALTD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c(n1S(=O)(=O)c1ccc(cc1)C)cccn2
Isomeric Smiles
n1c2c(ccc1)n(c(c2)C(=O)OC)S(=O)(=O)c1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.5633347
LogD (pH = 7.4)
2.605886
Log P
2.6064591
Molar Refractivity
84.5799
Polarizability
34.5673
Polar Surface Area
78.26
Rotatable Bonds
3
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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