Molecule

ID:41247

General Information
Structure
Molecular Formula
C₉H₇IN₂O₂
Molecular Mass
302.06855
Exact Mass
301.95522547
Charge
0
InChI
InChI=1S/C9H7IN2O2/c1-14-9(13)6-2-3-8-11-4-7(10)12(8)5-6/h2-5H,1H3
InChIKey
BOMNUWULLKLFNL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2n(c1)c(I)cn2
Isomeric Smiles
n12cc(ccc1ncc2I)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8951205
LogD (pH = 7.4)
1.9962527
Log P
1.997735
Molar Refractivity
59.6231
Polarizability
23.100725
Polar Surface Area
43.6
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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