Molecule

ID:115504

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O₂
Molecular Mass
256.25998
Exact Mass
256.09602564
Charge
0
InChI
InChI=1S/C13H12N4O2/c1-8-9-7-14-17(12(9)13(18)16-15-8)10-5-3-4-6-11(10)19-2/h3-7H,1-2H3,(H,16,18)
InChIKey
QLYMPSSQQUOTMT-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1n1ncc2c1c(=O)[nH]nc2C
Isomeric Smiles
c12n(ncc1c(n[nH]c2=O)C)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
10.802899
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6831806
LogD (pH = 7.4)
0.68303037
Log P
0.6831825
Molar Refractivity
70.6987
Polarizability
26.449945
Polar Surface Area
68.51
Rotatable Bonds
2
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