Molecule

ID:9495

General Information
Structure
MolImage
Molecular Formula
C₁₁H₄ClF₆N
Molecular Mass
299.5995792
Exact Mass
298.99364613
Charge
0
InChI
InChI=1S/C11H4ClF6N/c12-7-1-2-19-8-4-5(10(13,14)15)3-6(9(7)8)11(16,17)18/h1-4H
InChIKey
VLJHEORCKLWJPZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccnc2c1c(cc(c2)C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1nc2c(c(c1)Cl)c(cc(c2)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.490413
LogD (pH = 7.4)
4.490639
Log P
4.490642
Molar Refractivity
56.7315
Polarizability
21.40165
Polar Surface Area
12.89
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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