Molecule

ID:54409

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉IN₂O₂S
Molecular Mass
384.19223
Exact Mass
383.94294654
Charge
0
InChI
InChI=1S/C13H9IN2O2S/c14-11-8-10-6-7-16(13(10)15-9-11)19(17,18)12-4-2-1-3-5-12/h1-9H
InChIKey
WXBJXZNURXJKAE-UHFFFAOYSA-N
Canonic Smiles
Ic1cnc2c(c1)ccn2S(=O)(=O)c1ccccc1
Isomeric Smiles
c1(cnc2c(c1)ccn2S(=O)(=O)c1ccccc1)I
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0801153
LogD (pH = 7.4)
3.080116
Log P
3.080116
Molar Refractivity
81.323
Polarizability
32.81385
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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