Molecule

ID:72893

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₄F₆N₆O
Molecular Mass
504.3872792
Exact Mass
504.11332842
Charge
0
InChI
InChI=1S/C23H14F6N6O/c24-22(25,26)12-1-3-13(4-2-12)32-21-33-16-6-5-14(9-17(16)34-21)36-15-7-8-30-18(10-15)20-31-11-19(35-20)23(27,28)29/h1-11H,(H,31,35)(H2,32,33,34)
InChIKey
UDNNLEQKNPVZON-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(cc1)Nc1[nH]c2c(n1)cc(cc2)Oc1ccnc(c1)c1ncc([nH]1)C(F)(F)F)(F)F
Isomeric Smiles
c12c(ccc(c1)Oc1ccnc(c1)c1[nH]c(cn1)C(F)(F)F)[nH]c(n2)Nc1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.566913
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
4.6489997
LogD (pH = 7.4)
5.546234
Log P
5.5266066
Molar Refractivity
126.5212
Polarizability
44.057888
Polar Surface Area
91.51
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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