Molecule

ID:6868

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₄N
Molecular Mass
179.1149128
Exact Mass
179.03581205
Charge
0
InChI
InChI=1S/C7H5F4N/c8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3H,12H2
InChIKey
YKPDYPPZLUZONK-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1F)C(F)(F)F
Isomeric Smiles
c1(cccc(c1F)C(F)(F)F)N
Calculated Properties
JChem
Acid pKa
18.477026
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1648312
LogD (pH = 7.4)
2.1648698
Log P
2.1648703
Molar Refractivity
36.9485
Polarizability
12.58419
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
No Data Available
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Molecule Details
References
Bioactivity
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