Molecule

ID:99152

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃N₅
Molecular Mass
255.1992296
Exact Mass
255.07317994
Charge
0
InChI
InChI=1S/C10H8F3N5/c11-10(12,13)6-3-1-2-5(4-6)7-16-8(14)18-9(15)17-7/h1-4H,(H4,14,15,16,17,18)
InChIKey
YMIFDDZCSSDQHL-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(N)nc(n1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
n1c(nc(nc1c1cccc(c1)C(F)(F)F)N)N
Calculated Properties
JChem
Acid pKa
15.620446
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.1309252
LogD (pH = 7.4)
2.7072172
Log P
2.7231243
Molar Refractivity
73.1992
Polarizability
21.39108
Polar Surface Area
90.71
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
References
Bioactivity
Navigation