Molecule
ID:124376
General Information
Molecular Formula
C₉H₉N₅O₂
Molecular Mass
219.20006
Exact Mass
219.07562455
Charge
0
InChI
InChI=1S/C9H9N5O2/c10-7-4-2-1-3-6(7)9-11-13-14(12-9)5-8(15)16/h1-4H,5,10H2,(H,15,16)
InChIKey
KMBVGCKRSWXCDK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nnc(n1)c1ccccc1N
Isomeric Smiles
c1(nn(nn1)CC(=O)O)c1c(N)cccc1
Calculated Properties
JChem
Acid pKa
3.8306813
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.7735117
LogD (pH = 7.4)
-2.3623757
Log P
0.799461
Molar Refractivity
79.4212
Polarizability
21.059595
Polar Surface Area
106.92
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...