Molecule

ID:45030

General Information
Structure
MolImage
Molecular Formula
C₈H₃F₆N₃O
Molecular Mass
271.1193392
Exact Mass
271.01803105
Charge
0
InChI
InChI=1S/C8H3F6N3O/c9-7(10,11)2-1-3(8(12,13)14)15-5-4(2)6(18)17-16-5/h1H,(H2,15,16,17,18)
InChIKey
OPBHNLKZFXNZLY-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(nc2c1c(O)n[nH]2)C(F)(F)F)(F)F
Isomeric Smiles
c12c(nc(C(F)(F)F)cc1C(F)(F)F)[nH]nc2O
Calculated Properties
JChem
Acid pKa
7.187648
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8698928
LogD (pH = 7.4)
2.4728065
Log P
2.8785367
Molar Refractivity
47.7386
Polarizability
16.81374
Polar Surface Area
61.8
Rotatable Bonds
2
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