Molecule

ID:130141

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₅NO₁₀
Molecular Mass
427.4025
Exact Mass
427.14784601
Charge
0
InChI
InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2
InChIKey
YYYCJNDALLBNEG-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccccc1)OC1OC(COC2OCC(C(C2O)O)O)C(C(C1O)O)O
Isomeric Smiles
C1C(C(C(C(O1)OCC1C(C(C(C(O1)OC(C#N)c1ccccc1)O)O)O)O)O)O
Calculated Properties
JChem
Acid pKa
11.926553
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-1.957552
LogD (pH = 7.4)
-1.9575647
Log P
-1.9575518
Molar Refractivity
96.5472
Polarizability
39.438934
Polar Surface Area
182.09
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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