Molecule

ID:22136

General Information
Structure
Molecular Formula
C₁₃H₁₆N₂O₅
Molecular Mass
280.27654
Exact Mass
280.10592162
Charge
0
InChI
InChI=1S/C13H16N2O5/c1-8-6-14(7-9(2)20-8)12-4-3-10(15(18)19)5-11(12)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKey
UIPNFRABNZPIBW-UHFFFAOYSA-N
Canonic Smiles
CC1OC(C)CN(C1)c1ccc(cc1C(=O)O)[N+](=O)[O-]
Isomeric Smiles
c1c(cc(c(c1)N1CC(OC(C1)C)C)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.0719028
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.85292315
LogD (pH = 7.4)
-0.8228818
Log P
2.2935064
Molar Refractivity
72.9796
Polarizability
26.78331
Polar Surface Area
95.59
Rotatable Bonds
3
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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