Molecule

ID:43573

General Information
Structure
Molecular Formula
C₁₄H₁₈F₃N₅
Molecular Mass
313.3214296
Exact Mass
313.15143026
Charge
0
InChI
InChI=1S/C14H18F3N5/c1-9-12-10(14(15,16)17)8-11(19-13(12)21(2)20-9)22-6-3-4-18-5-7-22/h8,18H,3-7H2,1-2H3
InChIKey
BMPVWWUNGVVAPR-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c2c1c(cc(n2)N1CCNCCC1)C(F)(F)F)C
Isomeric Smiles
n1c(cc(c2c1n(nc2C)C)C(F)(F)F)N1CCCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3771054
LogD (pH = 7.4)
-0.33549008
Log P
1.8055248
Molar Refractivity
90.0129
Polarizability
28.83586
Polar Surface Area
45.98
Rotatable Bonds
2
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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