Molecule

ID:65990

General Information
Structure
MolImage
Molecular Formula
C₉H₇IN₂O₂
Molecular Mass
302.06855
Exact Mass
301.95522547
Charge
0
InChI
InChI=1S/C9H7IN2O2/c1-14-9(13)6-2-3-12-7(10)5-11-8(12)4-6/h2-5H,1H3
InChIKey
HSKJTLBZTWHLIR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccn2c(c1)ncc2I
Isomeric Smiles
n12c(ncc1I)cc(cc2)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8574395
LogD (pH = 7.4)
1.9955983
Log P
1.997735
Molar Refractivity
59.6231
Polarizability
23.10224
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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