Geometry & MOs

Info

ID:	166237
PubChem CID:	74655080
Reduced:	O2F3N4H22C23 (1)
Stoich.:	A2B3C4D22E23 (1)
Weight, g/mol:	442.16166
ΔH_f, kcal/mol:	-120.11
Dipole, Da:	13.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.113070
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-4aH-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC2=NC(=O)C3C(=N2)C4=CC=CC=C4O3)CC5=CC=C(C=C5)C(F)(F)F

DOS

IR

Vibrations