Molecule

ID:28152

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂N₂O₃
Molecular Mass
338.40028
Exact Mass
338.16304257
Charge
0
InChI
InChI=1S/C20H22N2O3/c1-13(2)15-9-8-14(3)10-18(15)25-12-19-21-16-6-4-5-7-17(16)22(19)11-20(23)24/h4-10,13H,11-12H2,1-3H3,(H,23,24)
InChIKey
SWDUKYLRTDJLRI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)OCc1nc2c(n1CC(=O)O)cccc2)C(C)C
Isomeric Smiles
n1(c(nc2c1cccc2)COc1c(ccc(c1)C)C(C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.59204
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6134963
LogD (pH = 7.4)
1.0990393
Log P
3.3416595
Molar Refractivity
95.5846
Polarizability
38.160645
Polar Surface Area
64.35
Rotatable Bonds
6
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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