Molecule

ID:88540

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄
Molecular Mass
212.20258
Exact Mass
212.07970687
Charge
0
InChI
InChI=1S/C9H12N2O4/c1-15-9-3-2-7(10-4-5-12)6-8(9)11(13)14/h2-3,6,10,12H,4-5H2,1H3
InChIKey
BGANLZMZHWJPFY-UHFFFAOYSA-N
Canonic Smiles
OCCNc1ccc(c(c1)[N+](=O)[O-])OC
Isomeric Smiles
N(c1cc(c(cc1)OC)[N+](=O)[O-])CCO
Calculated Properties
JChem
LogD (pH = 7.4)
0.54
LogD (pH = 5.5)
0.53
Log P
0.54
Rotatable Bonds
5
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.92
Polar Surface Area
84.63
Polarizability
20.87
Molar Refractivity
55.33
LOG S
-1.90
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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