Molecule

ID:114107

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₃
Molecular Mass
231.20746
Exact Mass
231.06439116
Charge
0
InChI
InChI=1S/C11H9N3O3/c15-10-2-1-9(8-3-5-12-6-4-8)13-14(10)7-11(16)17/h1-6H,7H2,(H,16,17)
InChIKey
PDYZHVRFIOJWAD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(ccc1=O)c1ccncc1
Isomeric Smiles
n1(nc(ccc1=O)c1ccncc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.1559842
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.2687962
LogD (pH = 7.4)
-3.5615556
Log P
-1.1700517
Molar Refractivity
59.5278
Polarizability
22.022526
Polar Surface Area
82.86
Rotatable Bonds
3
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