Molecule

ID:40879

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀F₃N₅
Molecular Mass
317.2686096
Exact Mass
317.08883001
Charge
0
InChI
InChI=1S/C15H10F3N5/c1-8-12(9-3-2-4-11(5-9)15(16,17)18)14-21-7-10(6-19)13(20)23(14)22-8/h2-5,7H,20H2,1H3
InChIKey
FGMPVSLWIIHBQU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc2n(c1N)nc(c2c1cccc(c1)C(F)(F)F)C
Isomeric Smiles
n12c(c(c(n1)C)c1cc(ccc1)C(F)(F)F)ncc(c2N)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4257386
LogD (pH = 7.4)
2.4258761
Log P
2.4258778
Molar Refractivity
89.1503
Polarizability
29.104172
Polar Surface Area
80.0
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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