Molecule

ID:90737

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈O₃S
Molecular Mass
232.25512
Exact Mass
232.01941512
Charge
0
InChI
InChI=1S/C12H8O3S/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H,(H,14,15)
InChIKey
NRGPPHJDPPKYKN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(s1)c1ccc(cc1)C(=O)O
Isomeric Smiles
OC(=O)c1ccc(cc1)c1ccc(s1)C=O
Calculated Properties
JChem
Acid pKa
3.9646754
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3567194
LogD (pH = 7.4)
-0.27883556
Log P
2.9001439
Molar Refractivity
61.7084
Polarizability
24.167934
Polar Surface Area
54.37
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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