Molecule

ID:6735

General Information
Structure
Molecular Formula
C₁₁H₅F₆NO₂
Molecular Mass
297.1533192
Exact Mass
297.02244773
Charge
0
InChI
InChI=1S/C11H5F6NO2/c12-10(13,14)9-4-8(19)6-3-5(20-11(15,16)17)1-2-7(6)18-9/h1-4H,(H,18,19)
InChIKey
FOSLEIYRFCRULX-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(nc2c1cc(cc2)OC(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(ccc2c(c1)c(cc(n2)C(F)(F)F)O)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
9.66722
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.5221143
LogD (pH = 7.4)
4.519848
Log P
4.5221457
Molar Refractivity
50.6322
Polarizability
20.920244
Polar Surface Area
42.35
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