Molecule

ID:96245

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁F₈N
Molecular Mass
321.2096656
Exact Mass
321.07637512
Charge
0
InChI
InChI=1S/C12H11F8N/c1-7-2-4-8(5-3-7)21-6-10(15,16)12(19,20)11(17,18)9(13)14/h2-5,9,21H,6H2,1H3
InChIKey
UXNGXIFMTQPTLV-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(CNc1ccc(cc1)C)(F)F)(F)F)(F)F)F
Isomeric Smiles
FC(C(C(F)F)(F)F)(C(CNc1ccc(cc1)C)(F)F)F
Calculated Properties
JChem
Acid pKa
18.402452
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.526917
LogD (pH = 7.4)
4.5276995
Log P
4.527709
Molar Refractivity
59.8574
Polarizability
21.279787
Polar Surface Area
12.03
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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