Molecule

ID:70076

General Information
Structure
Molecular Formula
C₈H₇IO₃
Molecular Mass
278.04385
Exact Mass
277.94399208
Charge
0
InChI
InChI=1S/C8H7IO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
InChIKey
PXNOLLHARLSLHY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)I)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)O)I)OC
Calculated Properties
JChem
Acid pKa
7.405142
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.596774
LogD (pH = 7.4)
2.3069475
Log P
2.602102
Molar Refractivity
53.4267
Polarizability
20.703539
Polar Surface Area
46.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation