Molecule

ID:20994

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄
Molecular Mass
252.26644
Exact Mass
252.111007
Charge
0
InChI
InChI=1S/C12H16N2O4/c1-17-11-3-2-9(14(15)16)8-12(11)18-10-4-6-13-7-5-10/h2-3,8,10,13H,4-7H2,1H3
InChIKey
VQVKXYNFXMSOGW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OC1CCNCC1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(OC2CCNCC2)c(cc1)OC)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.965753
LogD (pH = 7.4)
-1.1214333
Log P
1.2416457
Molar Refractivity
66.4655
Polarizability
25.430347
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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