Molecule
ID:123878
General Information
Molecular Formula
C₁₂H₉N₃O₂
Molecular Mass
227.21876
Exact Mass
227.06947654
Charge
0
InChI
InChI=1S/C12H9N3O2/c13-9-5-2-1-4-8(9)12-14-11(15-17-12)10-6-3-7-16-10/h1-7H,13H2
InChIKey
PTGWAPKVYFEPGL-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1c1onc(n1)c1ccco1
Isomeric Smiles
n1c(noc1c1c(N)cccc1)c1occc1
Calculated Properties
JChem
Acid pKa
19.872503
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4750888
LogD (pH = 7.4)
2.4752004
Log P
2.4752018
Molar Refractivity
84.2781
Polarizability
24.016914
Polar Surface Area
78.08
Rotatable Bonds
2
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...