Molecule

ID:74626

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈O₂S
Molecular Mass
204.24502
Exact Mass
204.0245005
Charge
0
InChI
InChI=1S/C11H8O2S/c12-11(13)10-6-9(7-14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
InChIKey
DOAFBJFYWLESRS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1scc(c1)c1ccccc1
Isomeric Smiles
s1cc(c2ccccc2)cc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.331641
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0381482
LogD (pH = 7.4)
-0.2282691
Log P
3.1909354
Molar Refractivity
55.3403
Polarizability
22.26949
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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