Molecule

ID:23803

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉IN₂O₂S
Molecular Mass
384.19223
Exact Mass
383.94294654
Charge
0
InChI
InChI=1S/C13H9IN2O2S/c14-12-9-16(13-11(12)7-4-8-15-13)19(17,18)10-5-2-1-3-6-10/h1-9H
InChIKey
ZYGPVHZEYCZWNX-UHFFFAOYSA-N
Canonic Smiles
Ic1cn(c2c1cccn2)S(=O)(=O)c1ccccc1
Isomeric Smiles
c1cnc2c(c1)c(cn2S(=O)(=O)c1ccccc1)I
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.08011
LogD (pH = 7.4)
3.0801158
Log P
3.080116
Molar Refractivity
81.323
Polarizability
32.816593
Polar Surface Area
51.96
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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