Molecule

ID:16752

General Information
Structure
Molecular Formula
C₁₂H₈N₂O₃
Molecular Mass
228.20352
Exact Mass
228.05349213
Charge
0
InChI
InChI=1S/C12H8N2O3/c15-12(16)7-3-4-8-9(6-7)14-11(13-8)10-2-1-5-17-10/h1-6H,(H,13,14)(H,15,16)
InChIKey
DIZBQMTZXOUFTD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)nc([nH]2)c1ccco1
Isomeric Smiles
c12c([nH]c(n1)c1ccco1)ccc(c2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.869572
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.29490498
LogD (pH = 7.4)
-1.2621869
Log P
1.7297424
Molar Refractivity
69.7172
Polarizability
24.11607
Polar Surface Area
79.12
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