Molecule

ID:41636

General Information
Structure
MolImage
Molecular Formula
C₉H₃ClF₃N₃
Molecular Mass
245.5884296
Exact Mass
244.99675945
Charge
0
InChI
InChI=1S/C9H3ClF3N3/c10-7-1-6(9(11,12)13)4-16-8(7)5(2-14)3-15/h1,4-5H
InChIKey
VTOFPCYTNQCBJU-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ncc(cc1Cl)C(F)(F)F)C#N
Isomeric Smiles
c1(cc(c(nc1)C(C#N)C#N)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.5943203
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1081192
LogD (pH = 7.4)
1.8973336
Log P
2.111642
Molar Refractivity
49.8655
Polarizability
18.006336
Polar Surface Area
60.47
Rotatable Bonds
2
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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