Molecule

ID:70557

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₅
Molecular Mass
242.22856
Exact Mass
242.09027156
Charge
0
InChI
InChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2
InChIKey
PNENOUKIPPERMY-UHFFFAOYSA-N
Canonic Smiles
OCCNc1ccc(cc1OCCO)[N+](=O)[O-]
Isomeric Smiles
C(CNc1c(cc(cc1)[N+](=O)[O-])OCCO)O
Calculated Properties
JChem
Acid pKa
13.924731
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.15186897
LogD (pH = 7.4)
-0.1518672
Log P
-0.15186715
Molar Refractivity
61.6201
Polarizability
22.742973
Polar Surface Area
104.86
Rotatable Bonds
7
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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