Molecule

ID:133914

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₂O₁₁
Molecular Mass
430.36338
Exact Mass
430.12235953
Charge
0
InChI
InChI=1S/C17H22N2O11/c1-8(21)18-13-11(22)6-17(16(25)26,30-15(13)14(24)12(23)7-20)29-10-4-2-9(3-5-10)19(27)28/h2-5,11-15,20,22-24H,6-7H2,1H3,(H,18,21)(H,25,26)
InChIKey
OICUZSPXIJAAEA-UHFFFAOYSA-N
Canonic Smiles
OCC(C(C1OC(CC(C1NC(=O)C)O)(Oc1ccc(cc1)[N+](=O)[O-])C(=O)O)O)O
Isomeric Smiles
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)Oc1ccc(cc1)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
2.5107596
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-4.169875
LogD (pH = 7.4)
-4.800735
Log P
-1.2898017
Molar Refractivity
95.366
Polarizability
37.75065
Polar Surface Area
211.6
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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