Molecule

ID:12347

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₅S
Molecular Mass
346.35776
Exact Mass
346.06234256
Charge
0
InChI
InChI=1S/C16H14N2O5S/c1-23-11-5-7-12(8-6-11)24(21,22)18-13-4-2-3-10-9-14(16(19)20)17-15(10)13/h2-9,17-18H,1H3,(H,19,20)
InChIKey
UJHWOZFZLVVMIX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)Nc1cccc2c1[nH]c(c2)C(=O)O
Isomeric Smiles
[nH]1c(cc2cccc(c12)NS(=O)(=O)c1ccc(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6391556
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.1173711
LogD (pH = 7.4)
-1.6005182
Log P
1.9795859
Molar Refractivity
87.5736
Polarizability
35.265423
Polar Surface Area
108.49
Rotatable Bonds
4
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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