Molecule

ID:53771

General Information
Structure
Molecular Formula
C₁₁H₉N₃O₄
Molecular Mass
247.20686
Exact Mass
247.05930578
Charge
0
InChI
InChI=1S/C11H9N3O4/c1-7-6-8(11(15)16)12-13(7)9-4-2-3-5-10(9)14(17)18/h2-6H,1H3,(H,15,16)
InChIKey
IJGCWRFYKHNFBW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccccc1n1nc(cc1C)C(=O)O
Isomeric Smiles
n1(nc(cc1C)C(=O)O)c1c([N+](=O)[O-])cccc1
Calculated Properties
JChem
Acid pKa
3.1679573
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.06643279
LogD (pH = 7.4)
-1.2090683
Log P
2.242043
Molar Refractivity
63.7783
Polarizability
23.460485
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