Molecule
ID:100098
General Information
Molecular Formula
C₈H₃ClF₃N
Molecular Mass
205.5643296
Exact Mass
204.99061144
Charge
0
InChI
InChI=1S/C8H3ClF3N/c9-5-3-6(10)4(1-2-13)7(11)8(5)12/h3H,1H2
InChIKey
AGMKMEIWIZJLOC-UHFFFAOYSA-N
Canonic Smiles
N#CCc1c(F)cc(c(c1F)F)Cl
Isomeric Smiles
Fc1c(cc(c(c1F)CC#N)F)Cl
Calculated Properties
JChem
Acid pKa
9.672095
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7010643
LogD (pH = 7.4)
2.6987808
Log P
2.7010934
Molar Refractivity
41.7989
Polarizability
15.174542
Polar Surface Area
23.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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