Molecule

ID:44717

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₄
Molecular Mass
238.23986
Exact Mass
238.09535694
Charge
0
InChI
InChI=1S/C11H14N2O4/c14-8-9-7-10(13(15)16)1-2-11(9)12-3-5-17-6-4-12/h1-2,7,14H,3-6,8H2
InChIKey
MDWRAXFULYTOCK-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(ccc1N1CCOCC1)[N+](=O)[O-]
Isomeric Smiles
c1c(c(cc(c1)[N+](=O)[O-])CO)N1CCOCC1
Calculated Properties
JChem
Acid pKa
14.584863
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0354236
LogD (pH = 7.4)
1.0354236
Log P
1.0354236
Molar Refractivity
63.7017
Polarizability
23.187073
Polar Surface Area
78.52
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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