Molecule

ID:133010

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁NNaO₁₁
Molecular Mass
402.30641
Exact Mass
402.10122978
Charge
0
InChI
InChI=1S/C14H21NO11.Na/c1-5(18)15-6(3-16)10(21)12(8(20)4-17)26-14-11(22)7(19)2-9(25-14)13(23)24;/h2-3,6-8,10-12,14,17,19-22H,4H2,1H3,(H,15,18)(H,23,24);
InChIKey
PSTYFKXNCPXGDR-UHFFFAOYSA-N
Canonic Smiles
OCC(C(C(C(NC(=O)C)C=O)O)OC1OC(=CC(C1O)O)C(=O)O)O.[Na]
Isomeric Smiles
CC(=O)NC(C=O)C(C(C(CO)O)OC1C(C(C=C(O1)C(=O)O)O)O)O.[Na]
Calculated Properties
JChem
Acid pKa
3.324201
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
-6.727893
LogD (pH = 7.4)
-7.9889297
Log P
-4.568028
Molar Refractivity
81.0886
Polarizability
32.36584
Polar Surface Area
203.08
Rotatable Bonds
9
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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