Molecule

ID:39187

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃NO₅
Molecular Mass
369.41102
Exact Mass
369.15762284
Charge
0
InChI
InChI=1S/C21H23NO5/c1-12(2)19(23)18(20(24)25)22-21(26)27-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-19,23H,11H2,1-2H3,(H,22,26)(H,24,25)/t18-,19?/m0/s1
InChIKey
LYRGLIQVUMAZJU-OYKVQYDMSA-N
Canonic Smiles
O=C(N[C@@H](C(C(C)C)O)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](C(C(C)C)O)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.776694
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.5777692
LogD (pH = 7.4)
0.029546566
Log P
3.3024774
Molar Refractivity
99.5352
Polarizability
40.139072
Polar Surface Area
95.86
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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