Molecule

ID:132030

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈N₂O₁₃
Molecular Mass
504.44192
Exact Mass
504.15913897
Charge
0
InChI
InChI=1S/C20H28N2O13/c1-8(25)21-13-18(35-20-17(29)16(28)14(26)11(6-23)34-20)15(27)12(7-24)33-19(13)32-10-4-2-9(3-5-10)22(30)31/h2-5,11-20,23-24,26-29H,6-7H2,1H3,(H,21,25)
InChIKey
INMOOBMAIAWVBW-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(Oc2ccc(cc2)[N+](=O)[O-])C(C(C1O)OC1OC(CO)C(C(C1O)O)O)NC(=O)C
Isomeric Smiles
CC(=O)NC1C(C(C(OC1Oc1ccc(cc1)[N+](=O)[O-])CO)O)OC1C(C(C(C(O1)CO)O)O)O
Calculated Properties
JChem
Acid pKa
11.623808
H Acceptors
13
H Donor
7
LogD (pH = 5.5)
-2.7172747
LogD (pH = 7.4)
-2.717298
Log P
-2.7172742
Molar Refractivity
111.0226
Polarizability
44.714172
Polar Surface Area
233.22
Rotatable Bonds
8
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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