Molecule

ID:40997

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₂S₂
Molecular Mass
211.2608
Exact Mass
210.97617041
Charge
0
InChI
InChI=1S/C8H5NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-4H,(H,10,11)
InChIKey
FGKCNTGJZXHKFJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)c1cccs1
Isomeric Smiles
c1(nc(sc1)c1sccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1717572
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.17296511
LogD (pH = 7.4)
-0.97300404
Log P
2.47739
Molar Refractivity
60.1421
Polarizability
19.491852
Polar Surface Area
50.19
Rotatable Bonds
2
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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