Molecule

ID:82119

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇IN₂O₂
Molecular Mass
326.08995
Exact Mass
325.95522547
Charge
0
InChI
InChI=1S/C11H7IN2O2/c1-16-10-4-7(2-8(5-13)6-14)3-9(12)11(10)15/h2-4,15H,1H3
InChIKey
BZIXGOBJBFWPTF-UHFFFAOYSA-N
Canonic Smiles
N#CC(=Cc1cc(I)c(c(c1)OC)O)C#N
Isomeric Smiles
N#CC(=Cc1cc(c(c(c1)I)O)OC)C#N
Calculated Properties
JChem
Acid pKa
6.958252
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6255224
LogD (pH = 7.4)
2.073592
Log P
2.6402683
Molar Refractivity
68.8994
Polarizability
25.611235
Polar Surface Area
77.04
Rotatable Bonds
2
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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