Molecule

ID:44210

General Information
Structure
MolImage
Molecular Formula
C₈H₇IO₃
Molecular Mass
278.04385
Exact Mass
277.94399208
Charge
0
InChI
InChI=1S/C8H7IO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
InChIKey
NRSWJTRJHPRZMH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(I)ccc1O
Isomeric Smiles
c1(C(=O)OC)c(ccc(c1)I)O
Calculated Properties
JChem
Acid pKa
9.290914
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2520323
LogD (pH = 7.4)
3.2465985
Log P
3.252102
Molar Refractivity
53.4267
Polarizability
20.695507
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
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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