Geometry & MOs

Info

ID:	427254
PubChem CID:	135156425
Reduced:	N3O4C26H33 (1)
Stoich.:	A3B4C26D33 (1)
Weight, g/mol:	468.082108
ΔH_f, kcal/mol:	-153.08
Dipole, Da:	7.74
IP(EA), eV:	-9.0(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(8-fluoroisoquinolin-4-yl)-2-(trifluoromethyl)-N-[2-(trifluoromethyl)pyridin-4-yl]pyrrole-3-carboxamide

Drug info:

PubChemData

Smile

CC1(C/C(=C\C2=CC=C(C=C2)C(=O)NC3=CC=CC=C3NC(=O)O)/CCN1CC(C)(C)O)C

DOS

IR

Vibrations