Molecule

ID:1534

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₉F₃N₆
Molecular Mass
506.5652696
Exact Mass
506.24057962
Charge
0
InChI
InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1
InChIKey
QICPQLFMWYQJGX-SFHVURJKSA-N
Canonic Smiles
Cn1c(nc(c1c1ccnc(n1)N[C@H](c1ccccc1)C)c1cccc(c1)C(F)(F)F)C1CCNCC1
Isomeric Smiles
C[C@H](Nc1nccc(n1)c1c(nc(C2CCNCC2)n1C)c1cc(ccc1)C(F)(F)F)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.105974
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.244404
LogD (pH = 7.4)
3.0120513
Log P
5.5381975
Molar Refractivity
139.9969
Polarizability
54.23575
Polar Surface Area
67.66
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.43
LOG S
-5.06
Solubility (Water)
4.38e-03 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