Molecule

ID:28319

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₄
Molecular Mass
216.1631896
Exact Mass
216.0622809
Charge
0
InChI
InChI=1S/C8H7F3N4/c1-3-2-4(8(9,10)11)13-7-5(3)6(12)14-15-7/h2H,1H3,(H3,12,13,14,15)
InChIKey
QCLRUMJLPRWXLA-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(C)c2c(n1)[nH]nc2N)(F)F
Isomeric Smiles
c12c(c(n[nH]2)N)c(cc(n1)C(F)(F)F)C
Calculated Properties
JChem
Acid pKa
14.435034
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9873366
LogD (pH = 7.4)
1.9887313
Log P
1.9887491
Molar Refractivity
49.5256
Polarizability
17.240099
Polar Surface Area
67.59
Rotatable Bonds
1
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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