Molecule

ID:53376

General Information
Structure
Molecular Formula
C₁₃H₉N₃O₃
Molecular Mass
255.22886
Exact Mass
255.06439116
Charge
0
InChI
InChI=1S/C13H9N3O3/c1-16-11-9(12(17)19-13(16)18)7-14-10(15-11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey
YTXVVCNUUMAUNS-UHFFFAOYSA-N
Canonic Smiles
O=c1oc(=O)c2c(n1C)nc(nc2)c1ccccc1
Isomeric Smiles
n1c(nc2c(c1)c(=O)oc(=O)n2C)c1ccccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.3374095
LogD (pH = 7.4)
2.3374112
Log P
2.3374112
Molar Refractivity
77.3311
Polarizability
25.577774
Polar Surface Area
72.39
Rotatable Bonds
1
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