Molecule

ID:50516

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁NO₄S
Molecular Mass
301.31714
Exact Mass
301.04087884
Charge
0
InChI
InChI=1S/C15H11NO4S/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11/h1-10H,(H,17,18)
InChIKey
ISTBYLZYNVIQFS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
Isomeric Smiles
c1ccc2c(c1)c(cn2S(=O)(=O)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.489893
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.65757537
LogD (pH = 7.4)
-0.7194145
Log P
2.6589646
Molar Refractivity
77.421
Polarizability
31.58384
Polar Surface Area
76.37
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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