Molecule

ID:23670

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈N₂O₃
Molecular Mass
344.44792
Exact Mass
344.20999277
Charge
0
InChI
InChI=1S/C20H28N2O3/c23-19(17-8-4-5-9-18(17)20(24)25)21-16-10-12-22(13-11-16)14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2,(H,21,23)(H,24,25)
InChIKey
BSXKBWADEROCEI-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCCC1C(=O)O)NC1CCN(CC1)Cc1ccccc1
Isomeric Smiles
C(=O)(C1C(C(=O)O)CCCC1)NC1CCN(Cc2ccccc2)CC1
Calculated Properties
JChem
Acid pKa
4.1678076
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.45859367
LogD (pH = 7.4)
-0.46311426
Log P
-0.44806176
Molar Refractivity
96.8684
Polarizability
37.896275
Polar Surface Area
69.64
Rotatable Bonds
5
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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