Molecule

ID:5696

General Information
Structure
Molecular Formula
C₂₃H₂₅ClFN₃O₃
Molecular Mass
445.9143032
Exact Mass
445.15684758
Charge
0
InChI
InChI=1S/C23H25ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-11,14,18,20H,6-9,12-13,15H2,(H,27,29)/t18-,20-/m0/s1
InChIKey
YQJVDUKATDECHF-ICSRJNTNSA-N
Canonic Smiles
F[C@@H]1C[C@H](CC(=C1)C(=O)Nc1ccc(c(c1)COc1cccnc1)Cl)N1CCOCC1
Isomeric Smiles
Clc1ccc(cc1COc1cnccc1)NC(=O)C1=C[C@H](F)C[C@H](C1)N1CCOCC1
Calculated Properties
JChem
Acid pKa
14.166677
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.83043474
LogD (pH = 7.4)
2.5033443
Log P
2.8190346
Molar Refractivity
118.9734
Polarizability
45.110977
Polar Surface Area
63.69
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.07
LOG S
-3.93
Solubility (Water)
5.19e-02 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