Molecule

ID:87516

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈O₂S
Molecular Mass
192.23432
Exact Mass
192.0245005
Charge
0
InChI
InChI=1S/C10H8O2S/c1-6-2-3-7-5-9(10(11)12)13-8(7)4-6/h2-5H,1H3,(H,11,12)
InChIKey
KQRBOHOKLNORTA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)sc(c2)C(=O)O
Isomeric Smiles
s1c(cc2c1cc(cc2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.324309
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9929528
LogD (pH = 7.4)
-0.2681233
Log P
3.1527143
Molar Refractivity
51.4796
Polarizability
20.598648
Polar Surface Area
37.3
Rotatable Bonds
1
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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