Molecule

ID:105410

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄N₂O₄
Molecular Mass
356.41556
Exact Mass
356.17360726
Charge
0
InChI
InChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKey
SSOXZAQUVINQSA-UHFFFAOYSA-N
Canonic Smiles
CN(CCC(c1ccccn1)c1ccccc1)C.OC(=O)/C=C/C(=O)O
Isomeric Smiles
CN(C)CCC(c1ccccc1)c1ncccc1.OC(=O)/C=C/C(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.4020406
LogD (pH = 7.4)
0.90866387
Log P
2.9809062
Molar Refractivity
76.0455
Polarizability
29.749453
Polar Surface Area
16.13
Rotatable Bonds
7
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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