Molecule

ID:9931

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₃N₂O₄
Molecular Mass
302.2060696
Exact Mass
302.05144144
Charge
0
InChI
InChI=1S/C12H9F3N2O4/c1-2-21-11(18)9(6-16)8-4-3-7(12(13,14)15)5-10(8)17(19)20/h3-5,9H,2H2,1H3
InChIKey
XZCXOZHXSNSXCU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C#N
Isomeric Smiles
c1c(cc(c(c1)C(C(=O)OCC)C#N)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.701076
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.7241566
LogD (pH = 7.4)
2.7241566
Log P
2.7241566
Molar Refractivity
65.4527
Polarizability
23.50216
Polar Surface Area
95.91
Rotatable Bonds
6
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