Molecule

ID:114365

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆ClFN₄
Molecular Mass
248.6435432
Exact Mass
248.02650211
Charge
0
InChI
InChI=1S/C11H6ClFN4/c12-9-5-6-10-14-15-11(17(10)16-9)7-1-3-8(13)4-2-7/h1-6H
InChIKey
XUXPGXZBMMPANM-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1nnc2n1nc(Cl)cc2
Isomeric Smiles
n12c(nnc1ccc(n2)Cl)c1ccc(cc1)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6841826
LogD (pH = 7.4)
2.6842146
Log P
2.684215
Molar Refractivity
85.1739
Polarizability
23.43728
Polar Surface Area
43.08
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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