Molecule

ID:45066

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄INO₃
Molecular Mass
383.18103
Exact Mass
383.00184131
Charge
0
InChI
InChI=1S/C15H14INO3/c1-19-15(18)11-7-12(16)14(17)13(8-11)20-9-10-5-3-2-4-6-10/h2-8H,9,17H2,1H3
InChIKey
MMBLBZRROVYJKI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(OCc2ccccc2)c(c(c1)I)N
Isomeric Smiles
c1(c(cc(C(=O)OC)cc1I)OCc1ccccc1)N
Calculated Properties
JChem
Acid pKa
17.525467
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6434195
LogD (pH = 7.4)
3.6435416
Log P
3.6435432
Molar Refractivity
87.222
Polarizability
33.121326
Polar Surface Area
61.55
Rotatable Bonds
5
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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