Molecule

ID:43484

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆INO₃
Molecular Mass
349.16481
Exact Mass
349.01749138
Charge
0
InChI
InChI=1S/C12H16NO3.HI/c1-13(2)6-7-16-11-5-4-9(8-10(11)13)12(14)15-3;/h4-5,8H,6-7H2,1-3H3;1H/q+1;/p-1
InChIKey
YFLOBCXEXCTNAB-UHFFFAOYSA-M
Canonic Smiles
COC(=O)c1ccc2c(c1)[N+](C)(C)CCO2.[I-]
Isomeric Smiles
[N+]1(c2cc(C(=O)OC)ccc2OCC1)(C)C.[I-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-2.2927692
LogD (pH = 7.4)
-2.2927692
Log P
-2.2927692
Molar Refractivity
72.1988
Polarizability
23.504295
Polar Surface Area
35.53
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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