Molecule

ID:50791

General Information
Structure
MolImage
Molecular Formula
C₉H₉IN₂O
Molecular Mass
288.08503
Exact Mass
287.97596092
Charge
0
InChI
InChI=1S/C9H9IN2O/c1-5(2)8-7(10)3-6(4-11)9(13)12-8/h3,5H,1-2H3,(H,12,13)
InChIKey
KHTTYKNCKUPZPW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(I)c([nH]c1=O)C(C)C
Isomeric Smiles
[nH]1c(c(cc(c1=O)C#N)I)C(C)C
Calculated Properties
JChem
Acid pKa
6.366177
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7030606
LogD (pH = 7.4)
1.0283793
Log P
1.7517847
Molar Refractivity
61.1875
Polarizability
22.286566
Polar Surface Area
52.89
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
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References
Bioactivity
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