Molecule

ID:52033

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O₃
Molecular Mass
257.24474
Exact Mass
257.08004123
Charge
0
InChI
InChI=1S/C13H11N3O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,17)
InChIKey
INKGKPCLQCFQKB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1C(=O)Nc1ccccc1)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1c(ccc(c1)[N+](=O)[O-])N)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
11.920428
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.8261886
LogD (pH = 7.4)
2.8261764
Log P
2.8261888
Molar Refractivity
73.6166
Polarizability
25.958286
Polar Surface Area
100.94
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation