Molecule

ID:121505

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆ClN₅O₃
Molecular Mass
291.65004
Exact Mass
291.01591676
Charge
0
InChI
InChI=1S/C11H6ClN5O3/c12-6-5-7(14-8-3-1-2-4-13-8)11(17(18)19)10-9(6)15-20-16-10/h1-5H,(H,13,14)
InChIKey
IKHISGUWORJMOR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(Nc2ccccn2)cc(c2c1non2)Cl
Isomeric Smiles
c12c(c(cc(c1non2)Cl)Nc1ncccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.911908
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.78743
LogD (pH = 7.4)
3.9808168
Log P
3.9840083
Molar Refractivity
70.9071
Polarizability
26.703733
Polar Surface Area
109.66
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
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
Bioactivity
Navigation