Molecule

ID:71423

General Information
Structure
MolImage
Molecular Formula
C₉H₅IN₂O₂
Molecular Mass
300.05267
Exact Mass
299.93957541
Charge
0
InChI
InChI=1S/C9H5IN2O2/c10-7-4-6-2-1-3-8(12(13)14)9(6)11-5-7/h1-5H
InChIKey
JTOBADNVHAZTAP-UHFFFAOYSA-N
Canonic Smiles
Ic1cnc2c(c1)cccc2[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2ncc(cc2ccc1)I)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.999828
LogD (pH = 7.4)
2.999829
Log P
2.999829
Molar Refractivity
60.6665
Polarizability
23.97523
Polar Surface Area
58.71
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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