Molecule

ID:67792

General Information
Structure
Molecular Formula
C₉H₆O₂S
Molecular Mass
178.20774
Exact Mass
178.00885043
Charge
0
InChI
InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
InChIKey
DYSJMQABFPKAQM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)cccc2
Isomeric Smiles
c12c(cc(s1)C(=O)O)cccc2
Calculated Properties
JChem
Acid pKa
3.3227963
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.47809288
LogD (pH = 7.4)
-0.781879
Log P
2.639293
Molar Refractivity
46.4384
Polarizability
18.838924
Polar Surface Area
37.3
Rotatable Bonds
1
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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