Molecule

ID:28377

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₃
Molecular Mass
248.23798
Exact Mass
248.09094026
Charge
0
InChI
InChI=1S/C11H12N4O3/c16-15(17)9-5-4-8(10-11(9)13-18-12-10)14-6-2-1-3-7-14/h4-5H,1-3,6-7H2
InChIKey
KQERZOAUQVHYLM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c2c1non2)N1CCCCC1
Isomeric Smiles
c12c([N+](=O)[O-])ccc(c1non2)N1CCCCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.2216628
LogD (pH = 7.4)
2.2216628
Log P
2.2216628
Molar Refractivity
66.0301
Polarizability
24.507822
Polar Surface Area
87.98
Rotatable Bonds
2
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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