Molecule
ID:76456
General Information
Molecular Formula
C₈H₉IN₂O₂
Molecular Mass
292.07373
Exact Mass
291.97087554
Charge
0
InChI
InChI=1S/C8H9IN2O2/c1-10(2)6-3-4-8(11(12)13)7(9)5-6/h3-5H,1-2H3
InChIKey
MJSYFLMIHMPPRB-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(c(c1)I)[N+](=O)[O-])C
Isomeric Smiles
N(c1cc(c(cc1)[N+](=O)[O-])I)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9502182
LogD (pH = 7.4)
2.9502184
Log P
2.9502184
Molar Refractivity
61.1738
Polarizability
22.33169
Polar Surface Area
49.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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