Geometry & MOs

Info

ID:	6478
PubChem CID:	68723
Reduced:	ON2F3H13C15 (2)
Stoich.:	AB2C3D13E15 (2)
Weight, g/mol:	588.195995
ΔH_f, kcal/mol:	-306.13
Dipole, Da:	8.22
IP(EA), eV:	-8.65(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate

Drug info:

PubChemData

Smile

C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F)C5=CC=CC(=C5)C(F)(F)F

DOS

IR

Vibrations