Molecule

ID:96639

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₂Cl₃FN₄O
Molecular Mass
461.7035832
Exact Mass
460.00607228
Charge
0
InChI
InChI=1S/C21H12Cl3FN4O/c22-14-3-1-12(2-4-14)17-11-20(29(28-17)16-7-5-15(25)6-8-16)27-21(30)13-9-18(23)26-19(24)10-13/h1-11H,(H,27,30)
InChIKey
VCFDSIGIYXGVSK-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1nc(cc1NC(=O)c1cc(Cl)nc(c1)Cl)c1ccc(cc1)Cl
Isomeric Smiles
n1(c2ccc(cc2)F)c(cc(n1)c1ccc(cc1)Cl)NC(=O)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
10.670712
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.4508004
LogD (pH = 7.4)
6.450612
Log P
6.450834
Molar Refractivity
118.5672
Polarizability
45.4846
Polar Surface Area
59.81
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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