Molecule

ID:131723

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₃N₃O₄
Molecular Mass
403.51512
Exact Mass
403.24710655
Charge
0
InChI
InChI=1S/C22H33N3O4/c1-14(2)11-19(23-16(5)27)21(28)25-20(15(3)4)22(29)24-18(13-26)12-17-9-7-6-8-10-17/h6-10,13-15,18-20H,11-12H2,1-5H3,(H,23,27)(H,24,29)(H,25,28)
InChIKey
AWIJCYLMKAQLHO-UHFFFAOYSA-N
Canonic Smiles
O=CC(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C)CC(C)C
Isomeric Smiles
CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(Cc1ccccc1)C=O)NC(=O)C
Calculated Properties
JChem
Acid pKa
12.331061
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.8064126
LogD (pH = 7.4)
1.8064083
Log P
1.8064128
Molar Refractivity
110.8987
Polarizability
43.503548
Polar Surface Area
104.37
Rotatable Bonds
11
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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