Molecule

ID:36392

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃N₃O₆
Molecular Mass
401.41312
Exact Mass
401.15868547
Charge
0
InChI
InChI=1S/C20H23N3O6/c1-28-16-6-4-15(5-7-16)23(14-19(25)26)13-18(24)21-8-10-22(11-9-21)20(27)17-3-2-12-29-17/h2-7,12H,8-11,13-14H2,1H3,(H,25,26)
InChIKey
FIUAKHXUWJOBGM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)N1CCN(CC1)C(=O)c1ccco1)CC(=O)O
Isomeric Smiles
C(=O)(N1CCN(C(=O)CN(CC(=O)O)c2ccc(cc2)OC)CC1)c1occc1
Calculated Properties
JChem
Acid pKa
4.081095
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.9233669
LogD (pH = 7.4)
-2.602297
Log P
0.5084295
Molar Refractivity
104.1173
Polarizability
39.135994
Polar Surface Area
103.53
Rotatable Bonds
7
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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