Molecule

ID:54600

General Information
Structure
MolImage
Molecular Formula
C₆H₆INO₂
Molecular Mass
251.02181
Exact Mass
250.94432644
Charge
0
InChI
InChI=1S/C6H6INO2/c1-10-5-2-4(9)3-8-6(5)7/h2-3,9H,1H3
InChIKey
WSDVIKOKOJSAQP-UHFFFAOYSA-N
Canonic Smiles
COc1cc(O)cnc1I
Isomeric Smiles
c1(c(ncc(c1)O)I)OC
Calculated Properties
JChem
Acid pKa
8.224435
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2550313
LogD (pH = 7.4)
1.1965278
Log P
1.2558689
Molar Refractivity
45.4158
Polarizability
18.027092
Polar Surface Area
42.35
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
No Data Available
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Molecule Details
References
Bioactivity
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