Molecule

ID:41811

General Information
Structure
MolImage
Molecular Formula
C₁₁H₃F₆N₅
Molecular Mass
319.1654392
Exact Mass
319.02926444
Charge
0
InChI
InChI=1S/C11H3F6N5/c12-10(13,14)7-3-8(11(15,16)17)22-9(20-7)5(4-19)6(21-22)1-2-18/h3H,1H2
InChIKey
LHFMDQKRTYVJPL-UHFFFAOYSA-N
Canonic Smiles
N#CCc1nn2c(c1C#N)nc(cc2C(F)(F)F)C(F)(F)F
Isomeric Smiles
n12c(c(c(n2)CC#N)C#N)nc(cc1C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.405105
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.65211
LogD (pH = 7.4)
2.6478977
Log P
2.6521647
Molar Refractivity
70.863
Polarizability
20.841625
Polar Surface Area
77.77
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