Molecule

ID:96327

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁ClF₆N₆O₂
Molecular Mass
444.7195592
Exact Mass
444.05362062
Charge
0
InChI
InChI=1S/C14H11ClF6N6O2/c1-6(12(29)24-22-10(28)5-15)27-25-11(23-26-27)7-2-8(13(16,17)18)4-9(3-7)14(19,20)21/h2-4,6H,5H2,1H3,(H,22,28)(H,24,29)
InChIKey
WQRYIHPVMZIUMQ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NNC(=O)C(n1nnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
Isomeric Smiles
n1(nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)nn1)C(C(=O)NNC(=O)CCl)C
Calculated Properties
JChem
Acid pKa
6.6736016
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.3060274
LogD (pH = 7.4)
2.684787
Log P
3.3317208
Molar Refractivity
110.6034
Polarizability
32.15114
Polar Surface Area
101.8
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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