Molecule

ID:71179

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁IN₂O₃
Molecular Mass
334.11041
Exact Mass
333.98144022
Charge
0
InChI
InChI=1S/C10H11IN2O3/c1-14-4-5-15-7-3-2-6(11)8-9(7)16-13-10(8)12/h2-3H,4-5H2,1H3,(H2,12,13)
InChIKey
NMKZEJQSELGGAH-UHFFFAOYSA-N
Canonic Smiles
COCCOc1ccc(c2c1onc2N)I
Isomeric Smiles
Nc1noc2c1c(ccc2OCCOC)I
Calculated Properties
JChem
Acid pKa
17.036007
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8464599
LogD (pH = 7.4)
1.8464979
Log P
1.8464984
Molar Refractivity
69.7108
Polarizability
27.09265
Polar Surface Area
70.51
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
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References
Bioactivity
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