Molecule

ID:54536

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁IN₂O₄S
Molecular Mass
442.22831
Exact Mass
441.94842584
Charge
0
InChI
InChI=1S/C15H11IN2O4S/c1-9-7-11-12(16)13(15(19)20)18(14(11)17-8-9)23(21,22)10-5-3-2-4-6-10/h2-8H,1H3,(H,19,20)
InChIKey
RSGIKNFXDNJRSJ-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc2c(c1)c(I)c(n2S(=O)(=O)c1ccccc1)C(=O)O
Isomeric Smiles
c1(cnc2c(c1)c(c(n2S(=O)(=O)c1ccccc1)C(=O)O)I)C
Calculated Properties
JChem
Acid pKa
3.38703
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0709212
LogD (pH = 7.4)
-0.23509495
Log P
3.1711214
Molar Refractivity
93.4979
Polarizability
37.049847
Polar Surface Area
89.26
Rotatable Bonds
2
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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