Molecule

ID:50273

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈O₂S
Molecular Mass
204.24502
Exact Mass
204.0245005
Charge
0
InChI
InChI=1S/C11H8O2S/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1-7H,(H,12,13)
InChIKey
SEIZFGIUKSSIJJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)c1cccs1
Isomeric Smiles
c1(sccc1)c1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.9738042
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5205544
LogD (pH = 7.4)
-0.11869986
Log P
3.055202
Molar Refractivity
55.3403
Polarizability
22.250568
Polar Surface Area
37.3
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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