Molecule

ID:16523

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₄O₃
Molecular Mass
206.15824
Exact Mass
206.04399007
Charge
0
InChI
InChI=1S/C8H6N4O3/c13-7-2-1-5(3-6(7)8(14)15)12-4-9-10-11-12/h1-4,13H,(H,14,15)
InChIKey
GMGDTZSHJQPPKB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1O)n1cnnn1
Isomeric Smiles
n1(nnnc1)c1cc(C(=O)O)c(cc1)O
Calculated Properties
JChem
Acid pKa
2.610345
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.7859455
LogD (pH = 7.4)
-2.4915652
Log P
1.0146878
Molar Refractivity
52.23
Polarizability
18.709898
Polar Surface Area
101.13
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