Molecule

ID:4579

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₇F₃N₄O
Molecular Mass
422.4024896
Exact Mass
422.13544584
Charge
0
InChI
InChI=1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)
InChIKey
YEIASMOUYNOXGA-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc2c(n1)ccc(c2)c1cc(ccc1C)C(=O)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1c2c(nc(n1)N)ccc(c2)c1cc(ccc1C)C(=O)Nc1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.489231
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
5.391039
LogD (pH = 7.4)
5.4050865
Log P
5.4053025
Molar Refractivity
115.1315
Polarizability
43.394997
Polar Surface Area
80.9
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.34
LOG S
-5.63
Solubility (Water)
9.88e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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