Molecule

ID:18528

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-6-3-2-4-11-5-7(9(12)13)10-8(6)11/h2-5H,1H3,(H,12,13)
InChIKey
GZSGOOWNEOBWCG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn2c(n1)c(C)ccc2
Isomeric Smiles
n1c(cn2c1c(ccc2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.013162
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6647175
LogD (pH = 7.4)
-1.9625218
Log P
-0.34138694
Molar Refractivity
47.8618
Polarizability
17.417732
Polar Surface Area
54.6
Rotatable Bonds
1
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