Molecule

ID:45231

General Information
Structure
Molecular Formula
C₈H₇IO₃
Molecular Mass
278.04385
Exact Mass
277.94399208
Charge
0
InChI
InChI=1S/C8H7IO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,1H3
InChIKey
LXCQVWRESZDFGW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)O)I
Isomeric Smiles
C(=O)(c1cc(c(cc1)I)O)OC
Calculated Properties
JChem
Acid pKa
8.017277
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.600794
LogD (pH = 7.4)
2.5089898
Log P
2.602102
Molar Refractivity
53.4267
Polarizability
20.70382
Polar Surface Area
46.53
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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