Molecule

ID:8282

General Information
Structure
Molecular Formula
C₈H₄F₃N
Molecular Mass
171.1192696
Exact Mass
171.02958379
Charge
0
InChI
InChI=1S/C8H4F3N/c9-6-3-5(1-2-12)4-7(10)8(6)11/h3-4H,1H2
InChIKey
TVSLNRQODQRVJZ-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(F)c(c(c1)F)F
Isomeric Smiles
c1(c(c(cc(c1)CC#N)F)F)F
Calculated Properties
JChem
Acid pKa
12.468118
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0970488
LogD (pH = 7.4)
2.0970452
Log P
2.0970488
Molar Refractivity
36.9941
Polarizability
13.138325
Polar Surface Area
23.79
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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