Molecule

ID:97558

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉F₇N₂O
Molecular Mass
342.2121824
Exact Mass
342.06031046
Charge
0
InChI
InChI=1S/C13H9F7N2O/c1-23-8-4-2-7(3-5-8)9-6-10(22-21-9)11(14,15)12(16,17)13(18,19)20/h2-6H,1H3,(H,21,22)
InChIKey
FTUWBRLQSHATEJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1[nH]nc(c1)C(C(C(F)(F)F)(F)F)(F)F
Isomeric Smiles
FC(C(C(c1n[nH]c(c1)c1ccc(cc1)OC)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
13.012147
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.3519645
LogD (pH = 7.4)
4.3519683
Log P
4.3519692
Molar Refractivity
66.16
Polarizability
24.851793
Polar Surface Area
37.91
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