Molecule

ID:82189

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₂O₃S
Molecular Mass
378.48398
Exact Mass
378.12896556
Charge
0
InChI
InChI=1S/C23H22O3S/c1-25-22-14-11-18(6-5-15-24)16-23(22)26-20-12-9-19(10-13-20)17-27-21-7-3-2-4-8-21/h2-4,7-16H,5-6,17H2,1H3
InChIKey
VUENWPYGIPZFJA-UHFFFAOYSA-N
Canonic Smiles
O=CCCc1ccc(c(c1)Oc1ccc(cc1)CSc1ccccc1)OC
Isomeric Smiles
O(c1cc(ccc1OC)CCC=O)c1ccc(cc1)CSc1ccccc1
Calculated Properties
JChem
Acid pKa
15.220264
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.488475
LogD (pH = 7.4)
5.488475
Log P
5.488475
Molar Refractivity
111.1659
Polarizability
43.266838
Polar Surface Area
35.53
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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