Molecule

ID:25261

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄
Molecular Mass
212.20258
Exact Mass
212.07970687
Charge
0
InChI
InChI=1S/C9H12N2O4/c1-5-8(14-2)6(10)4-7(11(12)13)9(5)15-3/h4H,10H2,1-3H3
InChIKey
LXVCBARZMZHCJB-UHFFFAOYSA-N
Canonic Smiles
COc1c(cc(c(c1C)OC)N)[N+](=O)[O-]
Isomeric Smiles
c1([N+](=O)[O-])c(c(c(c(c1)N)OC)C)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.2785839
LogD (pH = 7.4)
1.2823349
Log P
1.282383
Molar Refractivity
56.0507
Polarizability
20.225306
Polar Surface Area
90.3
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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