Molecule

ID:39200

General Information
Structure
Molecular Formula
C₂₀H₂₁NO₅
Molecular Mass
355.38444
Exact Mass
355.14197278
Charge
0
InChI
InChI=1S/C20H21NO5/c1-12(25-2)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/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23)
InChIKey
BOGQZFFOTLSMMA-UHFFFAOYSA-N
Canonic Smiles
COC(C(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
Isomeric Smiles
C(C(C)OC)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.7226806
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2812146
LogD (pH = 7.4)
-0.2380846
Log P
3.0581086
Molar Refractivity
95.2908
Polarizability
38.3708
Polar Surface Area
84.86
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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