Molecule

ID:21101

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₄
Molecular Mass
238.23986
Exact Mass
238.09535694
Charge
0
InChI
InChI=1S/C11H14N2O4/c1-16-10-3-2-8(13(14)15)6-11(10)17-9-4-5-12-7-9/h2-3,6,9,12H,4-5,7H2,1H3
InChIKey
DGLKVXPUUSOJFV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OC1CNCC1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(OC2CCNC2)c(cc1)OC)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.0464587
LogD (pH = 7.4)
-1.5070215
Log P
1.1816859
Molar Refractivity
61.6001
Polarizability
23.600376
Polar Surface Area
76.31
Rotatable Bonds
4
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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