Molecule

ID:22409

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉BrINO₂S
Molecular Mass
462.10023
Exact Mass
460.85820953
Charge
0
InChI
InChI=1S/C14H9BrINO2S/c15-10-6-7-14-12(8-10)13(16)9-17(14)20(18,19)11-4-2-1-3-5-11/h1-9H
InChIKey
MAPFSRSISJUBIF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1
Isomeric Smiles
n1(cc(c2cc(ccc12)Br)I)S(=O)(=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.699079
LogD (pH = 7.4)
4.699079
Log P
4.699079
Molar Refractivity
91.1501
Polarizability
37.208397
Polar Surface Area
39.07
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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