Molecule

ID:36949

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃O₄
Molecular Mass
171.1109
Exact Mass
171.02800566
Charge
0
InChI
InChI=1S/C5H5N3O4/c1-12-5(9)4-3(8(10)11)2-6-7-4/h2H,1H3,(H,6,7)
InChIKey
ARAFBUCGMOKZMI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c[nH]nc1C(=O)OC
Isomeric Smiles
[nH]1cc(c(n1)C(=O)OC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.304152
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.4066736
LogD (pH = 7.4)
0.40139955
Log P
0.4067413
Molar Refractivity
37.7192
Polarizability
13.74772
Polar Surface Area
98.12
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