Molecule

ID:89244

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₃
Molecular Mass
219.19676
Exact Mass
219.06439116
Charge
0
InChI
InChI=1S/C10H9N3O3/c11-7-2-1-6-5(4-9(15)16)3-8(14)13-10(6)12-7/h1-3H,4H2,(H,15,16)(H3,11,12,13,14)
InChIKey
SCRPOFISSCKDFL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(O)nc2c1ccc(n2)N
Isomeric Smiles
n1c2c(ccc1N)c(cc(n2)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6787877
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.89443934
LogD (pH = 7.4)
-2.3858848
Log P
0.9324047
Molar Refractivity
58.0111
Polarizability
21.359406
Polar Surface Area
109.33
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