Molecule

ID:83591

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂INO₂
Molecular Mass
375.24515
Exact Mass
375.06952695
Charge
0
InChI
InChI=1S/C15H22NO2.HI/c1-16(2,3)12-11-14(17)8-5-13-6-9-15(18-4)10-7-13;/h5-10H,11-12H2,1-4H3;1H/q+1;/p-1
InChIKey
NLGABUGFFQBBCW-UHFFFAOYSA-M
Canonic Smiles
COc1ccc(cc1)/C=C/C(=O)CC[N+](C)(C)C.[I-]
Isomeric Smiles
[N+](CCC(=O)/C=C/c1ccc(cc1)OC)(C)(C)C.[I-]
Calculated Properties
JChem
Acid pKa
17.660112
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-1.7257849
LogD (pH = 7.4)
-1.7257849
Log P
-1.7257849
Molar Refractivity
87.1162
Polarizability
28.951773
Polar Surface Area
26.3
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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