Molecule

ID:32465

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁IN₂O₂
Molecular Mass
354.14311
Exact Mass
353.9865256
Charge
0
InChI
InChI=1S/C13H11IN2O2/c1-18-11-8-15-7-10(12(11)14)13(17)16-9-5-3-2-4-6-9/h2-8H,1H3,(H,16,17)
InChIKey
ZNJHYEHUEGDJGA-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1I)C(=O)Nc1ccccc1
Isomeric Smiles
c1(cncc(c1I)C(=O)Nc1ccccc1)OC
Calculated Properties
JChem
Acid pKa
11.900894
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6185625
LogD (pH = 7.4)
2.6187162
Log P
2.6187315
Molar Refractivity
79.2603
Polarizability
29.724815
Polar Surface Area
51.22
Rotatable Bonds
3
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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