Molecule

ID:63919

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c13-10(14)6-7-1-2-8-9(5-7)12-4-3-11-8/h1-5H,6H2,(H,13,14)
InChIKey
NRRFVLPMUSJDJY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc2c(c1)nccn2
Isomeric Smiles
c12nccnc1ccc(c2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9325974
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6460917
LogD (pH = 7.4)
-2.2642694
Log P
0.93682665
Molar Refractivity
48.758
Polarizability
20.240883
Polar Surface Area
63.08
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