Molecule

ID:69173

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₄
Molecular Mass
247.20686
Exact Mass
247.05930578
Charge
0
InChI
InChI=1S/C11H9N3O4/c1-7-12-4-5-13(7)8-2-3-10(14(17)18)9(6-8)11(15)16/h2-6H,1H3,(H,15,16)
InChIKey
IUFVLPIIHJXSCC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1[N+](=O)[O-])n1ccnc1C
Isomeric Smiles
C(=O)(c1c(ccc(c1)n1c(ncc1)C)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
1.5202867
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.66897976
LogD (pH = 7.4)
-1.1829047
Log P
-0.65442014
Molar Refractivity
72.0238
Polarizability
23.452927
Polar Surface Area
98.26
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