Molecule

ID:73447

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₄
Molecular Mass
258.2295
Exact Mass
258.06405681
Charge
0
InChI
InChI=1S/C13H10N2O4/c16-13(17)10-7-4-8-11(15(18)19)12(10)14-9-5-2-1-3-6-9/h1-8,14H,(H,16,17)
InChIKey
WBCLJNZXAOMGGR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1Nc1ccccc1)[N+](=O)[O-]
Isomeric Smiles
N(c1c(cccc1[N+](=O)[O-])C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.4063897
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.2292762
LogD (pH = 7.4)
0.90944695
Log P
4.3107386
Molar Refractivity
69.1251
Polarizability
25.293886
Polar Surface Area
95.15
Rotatable Bonds
4
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