Molecule

ID:96348

General Information
Structure
Molecular Formula
C₁₉H₁₇ClF₃N₅
Molecular Mass
407.8199896
Exact Mass
407.11245791
Charge
0
InChI
InChI=1S/C19H17ClF3N5/c1-11(2)12-3-7-14(8-4-12)24-17-26-16(20)27-18(28-17)25-15-9-5-13(6-10-15)19(21,22)23/h3-11H,1-2H3,(H2,24,25,26,27,28)
InChIKey
RHHQOZDVEHBNKT-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Nc2ccc(cc2)C(C)C)nc(n1)Nc1ccc(cc1)C(F)(F)F
Isomeric Smiles
n1c(nc(nc1Nc1ccc(cc1)C(C)C)Cl)Nc1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.226355
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
7.1245503
LogD (pH = 7.4)
7.124557
Log P
7.1245637
Molar Refractivity
105.0491
Polarizability
37.641518
Polar Surface Area
62.73
Rotatable Bonds
6
Lipinski's Rule of Five
false
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
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References
Bioactivity
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