Molecule

ID:11095

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂N₂O₄
Molecular Mass
354.39968
Exact Mass
354.15795719
Charge
0
InChI
InChI=1S/C18H20N2.C2H2O4/c1-14-5-4-6-15(11-14)12-19-10-9-16-13-20-18-8-3-2-7-17(16)18;3-1(4)2(5)6/h2-8,11,13,19-20H,9-10,12H2,1H3;(H,3,4)(H,5,6)
InChIKey
FDMJALUNIGDJSZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.Cc1cccc(c1)CNCCc1c[nH]c2c1cccc2
Isomeric Smiles
[nH]1cc(c2c1cccc2)CCNCc1cc(ccc1)C.O=C(O)C(=O)O
Calculated Properties
JChem
Acid pKa
17.167559
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.9346522
LogD (pH = 7.4)
1.5860763
Log P
4.1569123
Molar Refractivity
84.8013
Polarizability
34.027897
Polar Surface Area
27.82
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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