Molecule

ID:52609

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₅
Molecular Mass
355.38444
Exact Mass
355.14197278
Charge
0
InChI
InChI=1S/C20H21NO5/c22-17-11-18(19(23)25-13-15-7-3-1-4-8-15)21(12-17)20(24)26-14-16-9-5-2-6-10-16/h1-10,17-18,22H,11-14H2/t17-,18-/m0/s1
InChIKey
XHKMBFDLCAZWCR-ROUUACIJSA-N
Canonic Smiles
O[C@@H]1CN([C@@H](C1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Isomeric Smiles
[C@H]1(C[C@@H](CN1C(=O)OCc1ccccc1)O)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.790253
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5792346
LogD (pH = 7.4)
2.5792346
Log P
2.5792346
Molar Refractivity
94.566
Polarizability
37.218964
Polar Surface Area
76.07
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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