Molecule

ID:55404

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₂N₂O₆
Molecular Mass
420.49928
Exact Mass
420.22603675
Charge
0
InChI
InChI=1S/C20H30N2O2.C2H2O4/c1-24-20(23)10-9-18-16-21(15-17-7-3-2-4-8-17)14-11-19(18)22-12-5-6-13-22;3-1(4)2(5)6/h2-4,7-8,18-19H,5-6,9-16H2,1H3;(H,3,4)(H,5,6)
InChIKey
OPFHBFKCDXLYTP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COC(=O)CCC1CN(CCC1N1CCCC1)Cc1ccccc1
Isomeric Smiles
N1(CCCC1)C1CCN(CC1CCC(=O)OC)Cc1ccccc1.O=C(O)C(=O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-2.8568254
LogD (pH = 7.4)
-0.6784859
Log P
2.5413594
Molar Refractivity
97.6457
Polarizability
38.477764
Polar Surface Area
32.78
Rotatable Bonds
8
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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