Molecule

ID:103405

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈N₂O₁₁
Molecular Mass
484.45382
Exact Mass
484.16930973
Charge
0
InChI
InChI=1S/C21H25NO11.H3N/c1-9-5-16(26)32-15-6-11(3-4-12(9)15)31-8-14(25)18(27)19-17(22-10(2)23)13(24)7-21(30,33-19)20(28)29;/h3-6,13-14,17-19,24-25,27,30H,7-8H2,1-2H3,(H,22,23)(H,28,29);1H3
InChIKey
HPDIEBHUDIBLAR-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NC1C(O)CC(OC1C(C(COc1ccc2c(c1)oc(=O)cc2C)O)O)(O)C(=O)O.N
Isomeric Smiles
N.CC(=O)NC1C(O)CC(O)(OC1C(O)C(O)COc1cc2c(cc1)c(C)cc(=O)o2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7857552
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-3.7737439
LogD (pH = 7.4)
-4.6155267
Log P
-1.1202775
Molar Refractivity
107.813896
Polarizability
42.96316
Polar Surface Area
192.08
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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