Molecule

ID:43995

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄F₃N₅
Molecular Mass
309.2896696
Exact Mass
309.12013013
Charge
0
InChI
InChI=1S/C14H14F3N5/c15-14(16,17)11-9-12(22-7-5-18-6-8-22)21-13(20-11)10-3-1-2-4-19-10/h1-4,9,18H,5-8H2
InChIKey
VMCUYCIJWYELCA-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(nc(n1)c1ccccn1)N1CCNCC1)(F)F
Isomeric Smiles
n1ccccc1c1nc(cc(n1)N1CCNCC1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.06568039
LogD (pH = 7.4)
1.7091516
Log P
3.0650105
Molar Refractivity
86.7037
Polarizability
28.297165
Polar Surface Area
53.94
Rotatable Bonds
3
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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