Molecule

ID:76457

General Information
Structure
MolImage
Molecular Formula
C₈H₉IN₂O₂
Molecular Mass
292.07373
Exact Mass
291.97087554
Charge
0
InChI
InChI=1S/C8H9IN2O2/c1-10(2)6-3-4-7(9)8(5-6)11(12)13/h3-5H,1-2H3
InChIKey
MYLVCQNCGKYFJH-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(c(c1)[N+](=O)[O-])I)C
Isomeric Smiles
N(c1cc(c(cc1)I)[N+](=O)[O-])(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9501033
LogD (pH = 7.4)
2.950217
Log P
2.9502184
Molar Refractivity
61.1738
Polarizability
22.332285
Polar Surface Area
49.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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