Molecule

ID:30515

General Information
Structure
MolImage
Molecular Formula
C₇H₉F₃N₄
Molecular Mass
206.1683696
Exact Mass
206.07793097
Charge
0
InChI
InChI=1S/C7H9F3N4/c8-7(9,10)5-1-3-12-6(14-5)13-4-2-11/h1,3H,2,4,11H2,(H,12,13,14)
InChIKey
JNFLDBVTZRCMGV-UHFFFAOYSA-N
Canonic Smiles
NCCNc1nccc(n1)C(F)(F)F
Isomeric Smiles
c1nc(nc(c1)C(F)(F)F)NCCN
Calculated Properties
JChem
Acid pKa
14.895369
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.3304613
LogD (pH = 7.4)
-1.4865775
Log P
0.6680146
Molar Refractivity
46.4136
Polarizability
16.201859
Polar Surface Area
63.83
Rotatable Bonds
4
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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