Molecule

ID:43349

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₄
Molecular Mass
243.21486
Exact Mass
243.05315777
Charge
0
InChI
InChI=1S/C13H9NO4/c15-13(16)12-4-2-1-3-11(12)9-5-7-10(8-6-9)14(17)18/h1-8H,(H,15,16)
InChIKey
IVKKQTQLZURECG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)c1ccccc1C(=O)O
Isomeric Smiles
c1(c(cccc1)C(=O)O)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.6678588
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3881841
LogD (pH = 7.4)
-0.10009955
Log P
3.2180383
Molar Refractivity
65.7751
Polarizability
25.457893
Polar Surface Area
83.12
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