Molecule

ID:65072

General Information
Structure
Molecular Formula
C₁₀H₈O₂S
Molecular Mass
192.23432
Exact Mass
192.0245005
Charge
0
InChI
InChI=1S/C10H8O2S/c11-10-9(6-7-12-10)13-8-4-2-1-3-5-8/h1-6H,7H2
InChIKey
NYSGNNULGPBKOK-UHFFFAOYSA-N
Canonic Smiles
O=C1OCC=C1Sc1ccccc1
Isomeric Smiles
C1C=C(C(=O)O1)Sc1ccccc1
Calculated Properties
JChem
Acid pKa
13.668601
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.296365
LogD (pH = 7.4)
2.2963648
Log P
2.296365
Molar Refractivity
53.918
Polarizability
20.54236
Polar Surface Area
26.3
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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