Molecule

ID:32445

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅IN₂O₃
Molecular Mass
350.15287
Exact Mass
350.01274035
Charge
0
InChI
InChI=1S/C11H15IN2O3/c1-11(2,3)17-10(15)14-7-5-13-6-8(16-4)9(7)12/h5-6H,1-4H3,(H,14,15)
InChIKey
DJFBRDYLSZPUPP-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1I)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(cncc(c1I)NC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
11.837303
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4368708
LogD (pH = 7.4)
2.4377809
Log P
2.4378078
Molar Refractivity
74.019
Polarizability
28.358913
Polar Surface Area
60.45
Rotatable Bonds
4
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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