Molecule

ID:45136

General Information
Structure
Molecular Formula
C₇H₈INO₃
Molecular Mass
281.04779
Exact Mass
280.95489112
Charge
0
InChI
InChI=1S/C7H8INO3/c1-12-5-2-9-4(3-10)6(8)7(5)11/h2,10H,3H2,1H3,(H,9,11)
InChIKey
ZJIVDRRESXHINO-UHFFFAOYSA-N
Canonic Smiles
COc1cnc(c(c1O)I)CO
Isomeric Smiles
c1(c(c(cnc1CO)OC)O)I
Calculated Properties
JChem
Acid pKa
9.29075
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5372398
LogD (pH = 7.4)
0.53197634
Log P
0.5374034
Molar Refractivity
52.0014
Polarizability
20.463943
Polar Surface Area
62.58
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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