Molecule

ID:50979

General Information
Structure
MolImage
Molecular Formula
C₉H₃ClF₃N₃
Molecular Mass
245.5884296
Exact Mass
244.99675945
Charge
0
InChI
InChI=1S/C9H3ClF3N3/c10-7-5(3-14)6(9(11,12)13)4-16-2-1-15-8(7)16/h1-2,4H
InChIKey
LZNKCWCPVGMYFS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(Cl)c2nccn2cc1C(F)(F)F
Isomeric Smiles
c1(c(c(c2n(c1)ccn2)Cl)C#N)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8567038
LogD (pH = 7.4)
2.0932155
Log P
2.0975387
Molar Refractivity
52.4365
Polarizability
18.445621
Polar Surface Area
41.09
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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