Molecule

ID:44743

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₄
Molecular Mass
224.21328
Exact Mass
224.07970687
Charge
0
InChI
InChI=1S/C10H12N2O4/c1-11(2)7-4-5-9(12(14)15)8(6-7)10(13)16-3/h4-6H,1-3H3
InChIKey
MCILWQJVQABHJC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(ccc1[N+](=O)[O-])N(C)C
Isomeric Smiles
c1(ccc(c(c1)C(=O)OC)[N+](=O)[O-])N(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0247505
LogD (pH = 7.4)
2.0247507
Log P
2.0247507
Molar Refractivity
59.8366
Polarizability
21.51575
Polar Surface Area
75.36
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
References
Bioactivity
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