Molecule

ID:41549

General Information
Structure
MolImage
Molecular Formula
C₉H₆O₂S₂
Molecular Mass
210.27274
Exact Mass
209.98092143
Charge
0
InChI
InChI=1S/C9H6O2S2/c10-9(11)8-2-1-7(13-8)6-3-4-12-5-6/h1-5H,(H,10,11)
InChIKey
NUZWQKDXTFZYAX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(s1)c1cscc1
Isomeric Smiles
s1c(c2cscc2)ccc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.3447652
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.827791
LogD (pH = 7.4)
-0.44814387
Log P
2.9680834
Molar Refractivity
52.2302
Polarizability
20.955976
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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