Molecule

ID:111970

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₄S
Molecular Mass
225.22118
Exact Mass
225.00957871
Charge
0
InChI
InChI=1S/C9H7NO4S/c11-9-7(15(12,13)14)4-3-6-2-1-5-10-8(6)9/h1-5,11H,(H,12,13,14)
InChIKey
QXHJNLDRTOHWKR-UHFFFAOYSA-N
Canonic Smiles
Oc1c2ncccc2ccc1S(=O)(=O)O
Isomeric Smiles
Oc1c(ccc2c1nccc2)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-4.01364
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.71844965
LogD (pH = 7.4)
-0.71822196
Log P
-0.8580832
Molar Refractivity
52.5827
Polarizability
22.158075
Polar Surface Area
87.49
Rotatable Bonds
1
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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