Molecule

ID:39449

General Information
Structure
Molecular Formula
C₂₁H₂₃NO₄
Molecular Mass
353.41162
Exact Mass
353.16270822
Charge
0
InChI
InChI=1S/C21H23NO4/c1-13(2)19(11-20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKey
KFDMTAMWOIQTOB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(C(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
CC(C(CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
Calculated Properties
JChem
Acid pKa
4.3697867
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8581085
LogD (pH = 7.4)
1.1065279
Log P
4.017636
Molar Refractivity
98.197
Polarizability
39.52138
Polar Surface Area
75.63
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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