Molecule

ID:129197

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O₃
Molecular Mass
272.25938
Exact Mass
272.09094026
Charge
0
InChI
InChI=1S/C13H12N4O3/c18-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)17(19)20/h1-8H,9H2,(H2,15,16,18)
InChIKey
CLKZWXHKFXZIMA-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)[N+](=O)[O-])NCc1cccnc1
Isomeric Smiles
[O-][N+](=O)c1ccc(cc1)NC(=O)NCc1cccnc1
Calculated Properties
JChem
Acid pKa
12.7535095
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4753773
LogD (pH = 7.4)
1.5468568
Log P
1.5478716
Molar Refractivity
74.2748
Polarizability
26.939558
Polar Surface Area
99.84
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
No Data Available
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Molecule Details
References
Bioactivity
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