Molecule

ID:39197

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₅
Molecular Mass
355.38444
Exact Mass
355.14197278
Charge
0
InChI
InChI=1S/C20H21NO5/c1-20(2,25)17(18(22)23)21-19(24)26-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16-17,25H,11H2,1-2H3,(H,21,24)(H,22,23)/t17-/m1/s1
InChIKey
KIOMNBRJPAICIT-QGZVFWFLSA-N
Canonic Smiles
O=C(N[C@@H](C(O)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](C(C)(C)O)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.7187662
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.9148829
LogD (pH = 7.4)
-0.60225654
Log P
2.6955588
Molar Refractivity
95.1778
Polarizability
38.29855
Polar Surface Area
95.86
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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