Molecule

ID:6872

General Information
Structure
Molecular Formula
C₇H₅F₄N
Molecular Mass
179.1149128
Exact Mass
179.03581205
Charge
0
InChI
InChI=1S/C7H5F4N/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H,12H2
InChIKey
WQKQODZOQAFYPR-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(F)cc(c1)C(F)(F)F
Isomeric Smiles
c1c(cc(cc1C(F)(F)F)N)F
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1646664
LogD (pH = 7.4)
2.1648676
Log P
2.1648703
Molar Refractivity
36.9485
Polarizability
12.58354
Polar Surface Area
26.02
Rotatable Bonds
1
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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