Molecule

ID:108418

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂O₅S
Molecular Mass
328.33918
Exact Mass
328.04054448
Charge
0
InChI
InChI=1S/C17H12O5S/c18-17(12-4-2-1-3-5-12)15-7-6-14-11-16(22-23(19,20)21)9-8-13(14)10-15/h1-11H,(H,19,20,21)
InChIKey
YJXPCRRZAIIINT-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc2c(c1)ccc(c2)OS(=O)(=O)O)c1ccccc1
Isomeric Smiles
OS(=O)(=O)Oc1cc2ccc(cc2cc1)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
-2.0865588
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2668008
LogD (pH = 7.4)
1.2667981
Log P
3.643197
Molar Refractivity
85.0564
Polarizability
34.75254
Polar Surface Area
80.67
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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