Molecule

ID:43409

General Information
Structure
Molecular Formula
C₁₃H₁₆F₃N₅
Molecular Mass
299.2948496
Exact Mass
299.1357802
Charge
0
InChI
InChI=1S/C13H16F3N5/c1-8-11-9(13(14,15)16)7-10(18-12(11)20(2)19-8)21-5-3-17-4-6-21/h7,17H,3-6H2,1-2H3
InChIKey
VMFACPLZZIHSCY-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(nc2c1c(C)nn2C)N1CCNCC1)(F)F
Isomeric Smiles
n1c(cc(c2c1n(nc2C)C)C(F)(F)F)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.207618
LogD (pH = 7.4)
0.36723348
Log P
1.745565
Molar Refractivity
85.1475
Polarizability
27.020275
Polar Surface Area
45.98
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
No Data Available
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Molecule Details
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References
Bioactivity
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