Molecule

ID:104026

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₄N₂O₃
Molecular Mass
446.58116
Exact Mass
446.25694296
Charge
0
InChI
InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)
InChIKey
VWTINHYPRWEBQY-UHFFFAOYSA-N
Canonic Smiles
[O-]C(=O)c1ccccc1.CC[N+](Cc1ccccc1)(CC(=O)Nc1c(C)cccc1C)CC
Isomeric Smiles
CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.[O-]C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.139892
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.405056
LogD (pH = 7.4)
0.40553752
Log P
0.40504986
Molar Refractivity
114.4558
Polarizability
39.03242
Polar Surface Area
29.1
Rotatable Bonds
8
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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