Molecule

ID:17352

General Information
Structure
Molecular Formula
C₉H₉N₃O₃
Molecular Mass
207.18606
Exact Mass
207.06439116
Charge
0
InChI
InChI=1S/C9H9N3O3/c1-2-12-5-6(4-10-12)8-3-7(9(13)14)11-15-8/h3-5H,2H2,1H3,(H,13,14)
InChIKey
NMXULXSUNMRZSG-UHFFFAOYSA-N
Canonic Smiles
CCn1ncc(c1)c1onc(c1)C(=O)O
Isomeric Smiles
c1(c2cn(nc2)CC)cc(no1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9049318
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.86880535
LogD (pH = 7.4)
-2.4784334
Log P
0.73311895
Molar Refractivity
63.0499
Polarizability
20.0834
Polar Surface Area
81.15
Rotatable Bonds
3
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