Molecule

ID:55700

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀INO
Molecular Mass
321.19777
Exact Mass
321.05896227
Charge
0
InChI
InChI=1S/C12H19NO.HI/c1-9-6-11(8-13(3,4)5)12(14)7-10(9)2;/h6-7H,8H2,1-5H3;1H
InChIKey
XQBKFRHIUXBEPA-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(C)c(cc1C[N+](C)(C)C)C.[I-]
Isomeric Smiles
c1c(c(cc(c1O)C[N+](C)(C)C)C)C.[I-]
Calculated Properties
JChem
Acid pKa
9.294816
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.5162321
LogD (pH = 7.4)
-1.1278037
Log P
-1.5244166
Molar Refractivity
72.5776
Polarizability
23.293232
Polar Surface Area
20.23
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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