Molecule

ID:45095

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁IN₂O₂
Molecular Mass
354.14311
Exact Mass
353.9865256
Charge
0
InChI
InChI=1S/C13H11IN2O2/c14-10-6-11(13(17)18)12(16-8-10)15-7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,16)(H,17,18)
InChIKey
RJBSKVHDPIZBGQ-UHFFFAOYSA-N
Canonic Smiles
Ic1cnc(c(c1)C(=O)O)NCc1ccccc1
Isomeric Smiles
c1(c(ncc(c1)I)NCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4142547
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4211705
LogD (pH = 7.4)
0.7903547
Log P
2.9747
Molar Refractivity
79.6397
Polarizability
29.507141
Polar Surface Area
62.22
Rotatable Bonds
4
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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