Molecule

ID:115012

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₆
Molecular Mass
293.23224
Exact Mass
293.06478509
Charge
0
InChI
InChI=1S/C12H11N3O6/c16-6-5-9-10(12(18)19)13-14(11(9)17)7-1-3-8(4-2-7)15(20)21/h1-4,13,16H,5-6H2,(H,18,19)
InChIKey
UQRZPBDHCBJTBQ-UHFFFAOYSA-N
Canonic Smiles
OCCc1c([nH]n(c1=O)c1ccc(cc1)[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1(c(c(=O)n([nH]1)c1ccc([N+](=O)[O-])cc1)CCO)C(=O)O
Calculated Properties
JChem
Acid pKa
2.2906122
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-2.4911273
LogD (pH = 7.4)
-2.5905452
Log P
0.045856275
Molar Refractivity
81.8327
Polarizability
25.976957
Polar Surface Area
135.69
Rotatable Bonds
5
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