Molecule

ID:51654

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁IN₂O₂S
Molecular Mass
398.21881
Exact Mass
397.9585966
Charge
0
InChI
InChI=1S/C14H11IN2O2S/c1-10-7-12-13(15)9-17(14(12)16-8-10)20(18,19)11-5-3-2-4-6-11/h2-9H,1H3
InChIKey
FFIDQLBOGUNEHY-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1
Isomeric Smiles
c1(cnc2c(c1)c(cn2S(=O)(=O)c1ccccc1)I)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.5935223
LogD (pH = 7.4)
3.593537
Log P
3.5935373
Molar Refractivity
86.3642
Polarizability
34.562103
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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