Molecule

ID:6342

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁F₂N₃O₄
Molecular Mass
405.3952464
Exact Mass
405.15001261
Charge
0
InChI
InChI=1S/C20H21F2N3O4/c21-20(22)11-15(19(29)23-8-3-4-9-23)25(12-20)16(26)7-10-24-17(27)13-5-1-2-6-14(13)18(24)28/h1-2,5-6,15H,3-4,7-12H2/t15-/m0/s1
InChIKey
ZSXNPAWXICXNGZ-HNNXBMFYSA-N
Canonic Smiles
O=C(N1CC(C[C@H]1C(=O)N1CCCC1)(F)F)CCN1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
C(=O)(CCN1C(=O)c2ccccc2C1=O)N1CC(C[C@H]1C(=O)N1CCCC1)(F)F
Calculated Properties
JChem
Acid pKa
17.503706
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.8080721
LogD (pH = 7.4)
0.80807215
Log P
0.80807215
Molar Refractivity
98.7484
Polarizability
36.849342
Polar Surface Area
78.0
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.48
LOG S
-3.01
Solubility (Water)
4.00e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation