Molecule

ID:44554

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₃S
Molecular Mass
235.25906
Exact Mass
235.03031415
Charge
0
InChI
InChI=1S/C11H9NO3S/c1-15-8-4-2-3-7(5-8)10-12-9(6-16-10)11(13)14/h2-6H,1H3,(H,13,14)
InChIKey
AQWFWIIMHLYERJ-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1scc(n1)C(=O)O
Isomeric Smiles
c1(nc(sc1)c1cc(OC)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1766937
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.2410122
LogD (pH = 7.4)
-0.9073108
Log P
2.5425708
Molar Refractivity
69.7154
Polarizability
23.278738
Polar Surface Area
59.42
Rotatable Bonds
3
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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