Molecule

ID:39455

General Information
Structure
Molecular Formula
C₂₂H₂₅NO₄
Molecular Mass
367.4382
Exact Mass
367.17835829
Charge
0
InChI
InChI=1S/C22H25NO4/c1-14(2)11-15(12-21(24)25)23-22(26)27-13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,14-15,20H,11-13H2,1-2H3,(H,23,26)(H,24,25)/t15-/m0/s1
InChIKey
YLVSABQQLLRFIJ-HNNXBMFYSA-N
Canonic Smiles
CC(C[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O)C
Isomeric Smiles
C([C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(C)C
Calculated Properties
JChem
Acid pKa
4.427451
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.2779398
LogD (pH = 7.4)
1.517561
Log P
4.3842506
Molar Refractivity
102.875
Polarizability
41.36471
Polar Surface Area
75.63
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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