Molecule

ID:71765

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c1-8-10(9(2)18-13-8)7-17-12-6-4-3-5-11(12)14(15)16/h3-6H,7H2,1-2H3
InChIKey
ZAZIHDWYULQJBP-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(c1COc1ccccc1[N+](=O)[O-])C
Isomeric Smiles
o1c(c(c(n1)C)COc1c(cccc1)[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1754737
LogD (pH = 7.4)
2.1755083
Log P
2.1755087
Molar Refractivity
65.6417
Polarizability
23.886335
Polar Surface Area
81.08
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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