Molecule

ID:14853

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₄
Molecular Mass
199.16406
Exact Mass
199.05930578
Charge
0
InChI
InChI=1S/C7H9N3O4/c1-4-7(10(13)14)5(2)9(8-4)3-6(11)12/h3H2,1-2H3,(H,11,12)
InChIKey
BFNTYPOJGJVSTK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c(c1C)[N+](=O)[O-])C
Isomeric Smiles
c1(c(n(nc1C)CC(=O)O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.8710153
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.3083954
LogD (pH = 7.4)
-3.3240335
Log P
0.02305733
Molar Refractivity
57.1077
Polarizability
16.98487
Polar Surface Area
98.26
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