Molecule

ID:38514

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅NO₄
Molecular Mass
379.4489
Exact Mass
379.17835829
Charge
0
InChI
InChI=1S/C23H25NO4/c25-22(26)13-15-9-11-16(12-10-15)24-23(27)28-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-8,15-16,21H,9-14H2,(H,24,27)(H,25,26)/t15-,16-
InChIKey
OAZYEKKFVGYBHJ-WKILWMFISA-N
Canonic Smiles
OC(=O)C[C@@H]1CC[C@H](CC1)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1C[C@@H](CC[C@H]1CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.21846
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.9079556
LogD (pH = 7.4)
1.1883748
Log P
4.209186
Molar Refractivity
105.8278
Polarizability
42.476418
Polar Surface Area
75.63
Rotatable Bonds
6
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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