Molecule

ID:68702

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₂
Molecular Mass
229.23464
Exact Mass
229.08512661
Charge
0
InChI
InChI=1S/C12H11N3O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-8,14H,13H2
InChIKey
WHJNKCNHEVCICH-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)[N+](=O)[O-])Nc1ccccc1
Isomeric Smiles
N(c1c(cc(cc1)N)[N+](=O)[O-])c1ccccc1
Calculated Properties
JChem
Acid pKa
15.85535
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.8228273
LogD (pH = 7.4)
3.824212
Log P
3.8242297
Molar Refractivity
65.5651
Polarizability
24.060497
Polar Surface Area
81.19
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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