Molecule

ID:50046

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₅
Molecular Mass
280.27654
Exact Mass
280.10592162
Charge
0
InChI
InChI=1S/C13H16N2O5/c16-13(17)10-1-2-11(12(7-10)15(18)19)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2,(H,16,17)
InChIKey
CWWDIBVRWOXOKK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1NCC1CCOCC1)C(=O)O
Isomeric Smiles
[N+](=O)(c1cc(C(=O)O)ccc1NCC1CCOCC1)[O-]
Calculated Properties
JChem
Acid pKa
4.35837
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.94525635
LogD (pH = 7.4)
-0.80436224
Log P
2.115378
Molar Refractivity
74.1262
Polarizability
26.785059
Polar Surface Area
104.38
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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