Molecule

ID:36381

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₉N₃O₆
Molecular Mass
407.46076
Exact Mass
407.20563566
Charge
0
InChI
InChI=1S/C20H29N3O6/c1-20(2,3)29-19(27)22-11-9-21(10-12-22)17(24)13-23(14-18(25)26)15-5-7-16(28-4)8-6-15/h5-8H,9-14H2,1-4H3,(H,25,26)
InChIKey
FVXAAHQVOGNGJT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)N1CCN(CC1)C(=O)OC(C)(C)C)CC(=O)O
Isomeric Smiles
C(=O)(N1CCN(C(=O)CN(CC(=O)O)c2ccc(cc2)OC)CC1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.081095
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.1645372
LogD (pH = 7.4)
-1.8434672
Log P
1.2672592
Molar Refractivity
106.4851
Polarizability
40.914394
Polar Surface Area
99.62
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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