Molecule

ID:124314

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄O₄
Molecular Mass
248.19492
Exact Mass
248.05455476
Charge
0
InChI
InChI=1S/C10H8N4O4/c15-9(16)5-8-11-10(13-12-8)6-1-3-7(4-2-6)14(17)18/h1-4H,5H2,(H,15,16)(H,11,12,13)
InChIKey
PUDWBRMRYFQHKH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1[nH]nc(n1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
n1c(n[nH]c1CC(=O)O)c1ccc([N+](=O)[O-])cc1
Calculated Properties
JChem
Acid pKa
3.318777
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.17875333
LogD (pH = 7.4)
-1.4783306
Log P
1.991781
Molar Refractivity
72.4401
Polarizability
22.718248
Polar Surface Area
124.69
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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