Molecule

ID:54596

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈BrIN₂O₄S
Molecular Mass
507.09779
Exact Mass
505.84328775
Charge
0
InChI
InChI=1S/C14H8BrIN2O4S/c15-8-6-10-11(16)12(14(19)20)18(13(10)17-7-8)23(21,22)9-4-2-1-3-5-9/h1-7H,(H,19,20)
InChIKey
FVKWOKUCNQOJDT-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(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)Br
Calculated Properties
JChem
Acid pKa
3.38676
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3262222
LogD (pH = 7.4)
0.020228041
Log P
3.4264526
Molar Refractivity
96.0795
Polarizability
38.358025
Polar Surface Area
89.26
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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