Molecule

ID:16423

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃S
Molecular Mass
210.20984
Exact Mass
210.00991306
Charge
0
InChI
InChI=1S/C8H6N2O3S/c11-8(12)4-13-5-1-2-6-7(3-5)10-14-9-6/h1-3H,4H2,(H,11,12)
InChIKey
PMQSMTSNJBKYRO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc2c(c1)nsn2
Isomeric Smiles
c12c(ccc(c1)OCC(=O)O)nsn2
Calculated Properties
JChem
Acid pKa
2.5417724
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.53485
LogD (pH = 7.4)
-1.1889611
Log P
2.3206043
Molar Refractivity
52.6226
Polarizability
19.317326
Polar Surface Area
71.25
Rotatable Bonds
3
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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