Molecule

ID:42975

General Information
Structure
MolImage
Molecular Formula
C₈H₃ClF₃N
Molecular Mass
205.5643296
Exact Mass
204.99061144
Charge
0
InChI
InChI=1S/C8H3ClF3N/c1-2-7-6(9)3-5(4-13-7)8(10,11)12/h1,3-4H
InChIKey
MGBAONQLGHVNRS-UHFFFAOYSA-N
Canonic Smiles
C#Cc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
C(c1cc(c(nc1)C#C)Cl)(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7741387
LogD (pH = 7.4)
2.774152
Log P
2.7741523
Molar Refractivity
39.4799
Polarizability
15.251905
Polar Surface Area
12.89
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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