Molecule

ID:97489

General Information
Structure
Molecular Formula
C₁₁H₇F₃N₄
Molecular Mass
252.1952896
Exact Mass
252.0622809
Charge
0
InChI
InChI=1S/C11H7F3N4/c12-11(13,14)18-8-4-3-7-6(2-1-5-16-7)9(8)17-10(18)15/h1-5H,(H2,15,17)
InChIKey
GPRQKZYKVMLCDG-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(n1C(F)(F)F)ccc1c2cccn1
Isomeric Smiles
n1c(n(c2c1c1c(nccc1)cc2)C(F)(F)F)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0606935
LogD (pH = 7.4)
3.0096054
Log P
3.0849416
Molar Refractivity
54.5673
Polarizability
23.385994
Polar Surface Area
56.73
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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