Molecule

ID:33249

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀IN₃O
Molecular Mass
291.08897
Exact Mass
290.98685996
Charge
0
InChI
InChI=1S/C8H10IN3O/c9-6-1-3-7(4-2-6)11-5-8(13)12-10/h1-4,11H,5,10H2,(H,12,13)
InChIKey
AYGNTTLCBOXYTP-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CNc1ccc(cc1)I
Isomeric Smiles
C(=O)(NN)CNc1ccc(I)cc1
Calculated Properties
JChem
Acid pKa
11.787492
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.7483777
LogD (pH = 7.4)
0.7495028
Log P
0.7495334
Molar Refractivity
62.0052
Polarizability
23.013977
Polar Surface Area
67.15
Rotatable Bonds
3
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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