Molecule

ID:21355

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₅
Molecular Mass
280.27654
Exact Mass
280.10592162
Charge
0
InChI
InChI=1S/C13H16N2O5/c1-8-5-9(3-4-12(8)15(17)18)20-10-6-11(14-7-10)13(16)19-2/h3-5,10-11,14H,6-7H2,1-2H3/t10-,11-/m0/s1
InChIKey
MMEVBSVPDGQZTR-QWRGUYRKSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(c(c1)C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(O[C@H]2C[C@H](NC2)C(=O)OC)cc1)C)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.65339226
LogD (pH = 7.4)
1.6376016
Log P
1.6886122
Molar Refractivity
70.7771
Polarizability
27.327776
Polar Surface Area
93.38
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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