Molecule
ID:121785
General Information
Molecular Formula
C₉H₉N₃O₄
Molecular Mass
223.18546
Exact Mass
223.05930578
Charge
0
InChI
InChI=1S/C9H9N3O4/c1-5-8(12(14)15)7(4-16-2)6(3-10)9(13)11-5/h4H2,1-2H3,(H,11,13)
InChIKey
FDZPYSHPLURJEA-UHFFFAOYSA-N
Canonic Smiles
COCc1c([N+](=O)[O-])c(C)nc(c1C#N)O
Isomeric Smiles
c1(c(c(c(nc1C)O)C#N)COC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.7647862
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.847379
LogD (pH = 7.4)
0.6970156
Log P
0.8496929
Molar Refractivity
55.4004
Polarizability
20.041935
Polar Surface Area
111.96
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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
Loading...
Bioactivity
Loading...