Molecule

ID:100697

General Information
Structure
Molecular Formula
C₇H₅F₃N₄
Molecular Mass
202.1366096
Exact Mass
202.04663084
Charge
0
InChI
InChI=1S/C7H5F3N4/c8-7(9,10)6-13-12-5-4(11)2-1-3-14(5)6/h1-3H,11H2
InChIKey
AFVSVXFYNSLIHR-UHFFFAOYSA-N
Canonic Smiles
Nc1cccn2c1nnc2C(F)(F)F
Isomeric Smiles
n1c(n2c(n1)c(ccc2)N)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.22554973
LogD (pH = 7.4)
0.22556499
Log P
0.22556518
Molar Refractivity
46.3039
Polarizability
14.956382
Polar Surface Area
56.21
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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