Molecule

ID:109636

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₈O₅S
Molecular Mass
382.42962
Exact Mass
382.08749468
Charge
0
InChI
InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3
InChIKey
OBRMNDMBJQTZHV-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(ccc1O)C1(OS(=O)(=O)c2c1cccc2)c1ccc(c(c1)C)O
Isomeric Smiles
Cc1cc(ccc1O)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)c(C)c1
Calculated Properties
JChem
LogD (pH = 7.4)
5.13
LogD (pH = 5.5)
5.14
Log P
5.14
Rotatable Bonds
2
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
false
Acid pKa
9.52
Polar Surface Area
83.83
Polarizability
38.89
Molar Refractivity
104.20
LOG S
-4.85
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
References
Bioactivity
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