Molecule

ID:91041

General Information
Structure
MolImage
Molecular Formula
C₉H₉IO₂
Molecular Mass
276.07103
Exact Mass
275.96472753
Charge
0
InChI
InChI=1S/C9H9IO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
POJTZKMVSQVKNR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccccc1I
Isomeric Smiles
OC(=O)CCc1ccccc1I
Calculated Properties
JChem
Acid pKa
3.4138646
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.91019714
LogD (pH = 7.4)
-0.4148621
Log P
2.9845073
Molar Refractivity
55.3291
Polarizability
21.58417
Polar Surface Area
37.3
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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