Geometry & MOs

Info

ID:	154855
PubChem CID:	56314397
Reduced:	F3N3O3C20H28 (1)
Stoich.:	A3B3C3D20E28 (1)
Weight, g/mol:	445.161326
ΔH_f, kcal/mol:	-288.27
Dipole, Da:	4.07
IP(EA), eV:	-9.22(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-1-oxo-2H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CCC(C)C(=O)NCC(=O)NCC(C1=CC=C(C=C1)C(F)(F)F)N2CCOCC2

DOS

IR

Vibrations