Molecule

ID:131966

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₆
Molecular Mass
285.2533
Exact Mass
285.09608522
Charge
0
InChI
InChI=1S/C11H15N3O6/c15-5-8(11(18)10(17)6-16)13-12-7-3-1-2-4-9(7)14(19)20/h1-4,10-12,15-18H,5-6H2/b13-8+
InChIKey
BXKCHSGKQBDYBI-MDWZMJQESA-N
Canonic Smiles
OCC(C(/C(=N/Nc1ccccc1[N+](=O)[O-])/CO)O)O
Isomeric Smiles
c1ccc(c(c1)N/N=C(\CO)/C(C(CO)O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.522026
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
0.06783204
LogD (pH = 7.4)
0.06798508
Log P
0.06815183
Molar Refractivity
70.6617
Polarizability
25.95248
Polar Surface Area
151.13
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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