Molecule

ID:131703

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃NO₇
Molecular Mass
401.40982
Exact Mass
401.14745208
Charge
0
InChI
InChI=1S/C21H23NO7/c23-11-16(22-21(26)28-12-14-7-3-1-4-8-14)18(25)19-17(24)13-27-20(29-19)15-9-5-2-6-10-15/h1-11,16-20,24-25H,12-13H2,(H,22,26)
InChIKey
QDOLOAUAZNTDQE-UHFFFAOYSA-N
Canonic Smiles
O=CC(C(C1OC(OCC1O)c1ccccc1)O)NC(=O)OCc1ccccc1
Isomeric Smiles
c1ccc(cc1)COC(=O)NC(C=O)C(C1C(COC(O1)c1ccccc1)O)O
Calculated Properties
JChem
Acid pKa
10.7352295
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.6524452
LogD (pH = 7.4)
1.6522473
Log P
1.6524477
Molar Refractivity
101.5667
Polarizability
40.419086
Polar Surface Area
114.32
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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