Molecule

ID:88745

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₂S
Molecular Mass
180.22362
Exact Mass
180.0245005
Charge
0
InChI
InChI=1S/C9H8O2S/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5,10H,6H2
InChIKey
NQUWBSVOCVFVGF-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(s1)c1ccco1
Isomeric Smiles
s1c(ccc1CO)c1ccco1
Calculated Properties
JChem
Acid pKa
14.280133
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8229555
LogD (pH = 7.4)
1.8229555
Log P
1.8229555
Molar Refractivity
47.075
Polarizability
19.267633
Polar Surface Area
33.37
Rotatable Bonds
2
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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