Molecule

ID:104190

General Information
Structure
MolImage
Molecular Formula
C₉H₆INO₄S
Molecular Mass
351.11771
Exact Mass
350.90622668
Charge
0
InChI
InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)
InChIKey
ZBJWWKFMHOAPNS-UHFFFAOYSA-N
Canonic Smiles
Ic1cc(c2c(c1O)nccc2)S(=O)(=O)O
Isomeric Smiles
Oc1c(I)cc(c2cccnc12)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-4.368493
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.4452022
LogD (pH = 7.4)
-0.7284112
Log P
-0.57990354
Molar Refractivity
65.9452
Polarizability
27.45412
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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