Molecule

ID:40365

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₃
Molecular Mass
247.24992
Exact Mass
247.09569129
Charge
0
InChI
InChI=1S/C12H13N3O3/c1-2-3-4-11-13-14-12(18-11)9-5-7-10(8-6-9)15(16)17/h5-8H,2-4H2,1H3
InChIKey
JJSHJNMZAAFTEH-UHFFFAOYSA-N
Canonic Smiles
CCCCc1nnc(o1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
o1c(nnc1CCCC)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.6321778
LogD (pH = 7.4)
2.6321778
Log P
2.6321778
Molar Refractivity
77.6795
Polarizability
24.896973
Polar Surface Area
84.74
Rotatable Bonds
5
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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