Molecule

ID:4592

General Information
Structure
Molecular Formula
C₂₁H₁₅ClF₃N₅O₂
Molecular Mass
461.8243096
Exact Mass
461.08663709
Charge
0
InChI
InChI=1S/C21H15ClF3N5O2/c1-26-19(31)18-10-13(6-7-27-18)32-12-3-5-16-17(9-12)30-20(29-16)28-11-2-4-15(22)14(8-11)21(23,24)25/h2-10H,1H3,(H,26,31)(H2,28,29,30)
InChIKey
ZJLSMLDOCGOURY-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1nccc(c1)Oc1ccc2c(c1)[nH]c(n2)Nc1ccc(c(c1)C(F)(F)F)Cl
Isomeric Smiles
c1cnc(cc1Oc1cc2c(cc1)nc([nH]2)Nc1cc(c(cc1)Cl)C(F)(F)F)C(=O)NC
Calculated Properties
JChem
Acid pKa
11.639771
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.6668446
LogD (pH = 7.4)
4.5521736
Log P
4.6083546
Molar Refractivity
111.3935
Polarizability
42.442932
Polar Surface Area
91.93
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.69
LOG S
-5.12
Solubility (Water)
3.48e-03 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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