Molecule

ID:103318

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₄S
Molecular Mass
225.22118
Exact Mass
225.00957871
Charge
0
InChI
InChI=1S/C9H7NO4S/c11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7/h1-5,11H,(H,12,13,14)
InChIKey
LGDFHDKSYGVKDC-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c2c1nccc2)S(=O)(=O)O
Isomeric Smiles
Oc1c2ncccc2c(cc1)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-3.9800358
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.3703096
LogD (pH = 7.4)
-1.4053513
Log P
-1.5089841
Molar Refractivity
52.5827
Polarizability
22.15937
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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