Molecule

ID:50735

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁IN₂O
Molecular Mass
314.12231
Exact Mass
313.99161098
Charge
0
InChI
InChI=1S/C11H11IN2O/c1-14(2)11-7(6-15)10-8(12)4-3-5-9(10)13-11/h3-6,13H,1-2H3
InChIKey
KYIADPGGPXXRMW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c([nH]c2c1c(I)ccc2)N(C)C
Isomeric Smiles
c1(c([nH]c2c1c(I)ccc2)N(C)C)C=O
Calculated Properties
JChem
Acid pKa
13.274687
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9106572
LogD (pH = 7.4)
2.9107873
Log P
2.9107895
Molar Refractivity
70.7729
Polarizability
27.28793
Polar Surface Area
36.1
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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