Molecule

ID:116152

General Information
Structure
Molecular Formula
C₉H₆N₂O₄S
Molecular Mass
238.21994
Exact Mass
238.00482768
Charge
0
InChI
InChI=1S/C9H6N2O4S/c12-7(5-1-2-16-4-5)11-9-10-6(3-15-9)8(13)14/h1-4H,(H,13,14)(H,10,11,12)
InChIKey
HOCHTYIZEPEEFN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cscc1)Nc1occ(n1)C(=O)O
Isomeric Smiles
c1(nc(NC(=O)c2cscc2)oc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9131348
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.0781102
LogD (pH = 7.4)
-1.7094765
Log P
1.5151472
Molar Refractivity
55.7642
Polarizability
20.197622
Polar Surface Area
92.43
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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