Molecule

ID:16231

General Information
Structure
MolImage
Molecular Formula
C₇H₈INO
Molecular Mass
249.04899
Exact Mass
248.96506188
Charge
0
InChI
InChI=1S/C7H8INO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
InChIKey
UHPNLGCUIGEZRB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1I)N
Isomeric Smiles
c1c(c(cc(c1)N)I)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8873143
LogD (pH = 7.4)
1.9152253
Log P
1.915593
Molar Refractivity
50.5841
Polarizability
19.196215
Polar Surface Area
35.25
Rotatable Bonds
1
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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