Molecule

ID:99006

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₃N₅
Molecular Mass
215.1353696
Exact Mass
215.04187981
Charge
0
InChI
InChI=1S/C7H4F3N5/c8-7(9,10)4-1-2-5(11-3-4)6-12-14-15-13-6/h1-3H,(H,12,13,14,15)
InChIKey
BVMGCUMMBHFKRM-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(nc1)c1nnn[nH]1)(F)F
Isomeric Smiles
n1nnc([nH]1)c1ncc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.555871
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.15093477
LogD (pH = 7.4)
-0.3094377
Log P
1.2998322
Molar Refractivity
56.865
Polarizability
16.155615
Polar Surface Area
67.35
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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