Molecule

ID:39196

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₅
Molecular Mass
355.38444
Exact Mass
355.14197278
Charge
0
InChI
InChI=1S/C20H21NO5/c1-2-25-12-18(19(22)23)21-20(24)26-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18H,2,11-12H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1
InChIKey
KLEJEVDXSXCTFY-SFHVURJKSA-N
Canonic Smiles
CCOC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(OC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
Calculated Properties
JChem
Acid pKa
3.726704
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2253349
LogD (pH = 7.4)
-0.2961755
Log P
2.9983416
Molar Refractivity
95.6206
Polarizability
38.3708
Polar Surface Area
84.86
Rotatable Bonds
8
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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