Molecule

ID:37977

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₃
Molecular Mass
207.18606
Exact Mass
207.06439116
Charge
0
InChI
InChI=1S/C9H9N3O3/c1-5-6(4-12(2)10-5)7-3-8(9(13)14)15-11-7/h3-4H,1-2H3,(H,13,14)
InChIKey
JMBLIUHKCUGQRU-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c(c1)c1noc(c1)C(=O)O)C
Isomeric Smiles
c1(c2cc(on2)C(=O)O)c(nn(c1)C)C
Calculated Properties
JChem
Acid pKa
3.025762
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0253003
LogD (pH = 7.4)
-2.9754236
Log P
0.07866599
Molar Refractivity
62.8928
Polarizability
20.003399
Polar Surface Area
81.15
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