Molecule

ID:112124

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁IN₂O₂
Molecular Mass
388.24391
Exact Mass
388.06477592
Charge
0
InChI
InChI=1S/C15H21N2O2.HI/c1-17(2,3)14(15(18)19-4)9-11-10-16-13-8-6-5-7-12(11)13;/h5-8,10,14,16H,9H2,1-4H3;1H/q+1;/p-1
InChIKey
FZFHRTYPRUYYNY-UHFFFAOYSA-M
Canonic Smiles
COC(=O)C([N+](C)(C)C)Cc1c[nH]c2c1cccc2.[I-]
Isomeric Smiles
C(c1c[nH]c2c1cccc2)C([N+](C)(C)C)C(=O)OC.[I-]
Calculated Properties
JChem
Acid pKa
16.080961
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-2.0244372
LogD (pH = 7.4)
-2.0244372
Log P
-2.0244372
Molar Refractivity
86.954796
Polarizability
30.662592
Polar Surface Area
42.09
Rotatable Bonds
5
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
References
Bioactivity
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