Molecule

ID:53186

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₃
Molecular Mass
207.18606
Exact Mass
207.06439116
Charge
0
InChI
InChI=1S/C9H9N3O3/c13-4-3-11-9-2-1-8(12(14)15)5-7(9)6-10-11/h1-2,5-6,13H,3-4H2
InChIKey
ARJLAPREGBZGMU-UHFFFAOYSA-N
Canonic Smiles
OCCn1ncc2c1ccc(c2)[N+](=O)[O-]
Isomeric Smiles
c1(ccc2c(c1)cnn2CCO)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.392843
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.66986275
LogD (pH = 7.4)
0.6698659
Log P
0.6698659
Molar Refractivity
63.9019
Polarizability
20.746977
Polar Surface Area
81.19
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