Molecule

ID:70966

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₄O₃
Molecular Mass
270.2435
Exact Mass
270.0752902
Charge
0
InChI
InChI=1S/C13H10N4O3/c18-17(19)11-7-6-10(12-13(11)16-20-15-12)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2
InChIKey
GZFKJMWBKTUNJS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c2c1non2)NCc1ccccc1
Isomeric Smiles
n1onc2c1c(ccc2[N+](=O)[O-])NCc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.46
LogD (pH = 5.5)
2.46
Log P
2.46
Rotatable Bonds
4
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
12.97
Polar Surface Area
94.09
Polarizability
26.05
Molar Refractivity
73.26
LOG S
-3.59
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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