Molecule

ID:6895

General Information
Structure
Molecular Formula
C₇H₅F₄N
Molecular Mass
179.1149128
Exact Mass
179.03581205
Charge
0
InChI
InChI=1S/C7H5F4N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2
InChIKey
ARHDUOQIXLGANT-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1F)C(F)(F)F
Isomeric Smiles
c1cc(c(cc1C(F)(F)F)F)N
Calculated Properties
JChem
Acid pKa
18.984005
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1647935
LogD (pH = 7.4)
2.1648693
Log P
2.1648703
Molar Refractivity
36.9485
Polarizability
12.584408
Polar Surface Area
26.02
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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