Molecule

ID:113966

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₂S₂
Molecular Mass
211.2608
Exact Mass
210.97617041
Charge
0
InChI
InChI=1S/C8H5NO2S2/c10-8(11)6-2-1-5(13-6)7-9-3-4-12-7/h1-4H,(H,10,11)
InChIKey
JOQDQGHUGZODMF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(s1)c1nccs1
Isomeric Smiles
s1c(c2nccs2)ccc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.3280587
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.05201604
LogD (pH = 7.4)
-1.1996453
Log P
2.0209303
Molar Refractivity
60.2982
Polarizability
19.495203
Polar Surface Area
50.19
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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