Molecule

ID:90885

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈O₃S
Molecular Mass
220.24442
Exact Mass
220.01941512
Charge
0
InChI
InChI=1S/C11H8O3S/c12-11(13)10-6-9(7-15-10)14-8-4-2-1-3-5-8/h1-7H,(H,12,13)
InChIKey
KTPBODVHKHGJGD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1scc(c1)Oc1ccccc1
Isomeric Smiles
s1cc(Oc2ccccc2)cc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.3047245
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8656267
LogD (pH = 7.4)
-0.38109863
Log P
3.0439973
Molar Refractivity
56.4449
Polarizability
21.68544
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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