Molecule

ID:62356

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀F₃N₅
Molecular Mass
327.3480096
Exact Mass
327.16708033
Charge
0
InChI
InChI=1S/C15H20F3N5/c1-8(2)20-13-12-10(15(16,17)18)6-11(21-14(12)23-22-13)9-4-3-5-19-7-9/h6,8-9,19H,3-5,7H2,1-2H3,(H2,20,21,22,23)
InChIKey
XKUBZZOCRNJHTK-UHFFFAOYSA-N
Canonic Smiles
CC(Nc1n[nH]c2c1c(cc(n2)C1CCCNC1)C(F)(F)F)C
Isomeric Smiles
c12c(n[nH]c1nc(cc2C(F)(F)F)C1CNCCC1)NC(C)C
Calculated Properties
JChem
Acid pKa
13.46942
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.6400239
LogD (pH = 7.4)
0.31932086
Log P
2.55542
Molar Refractivity
84.3863
Polarizability
30.725918
Polar Surface Area
65.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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