Geometry & MOs

Info

ID:	39976
PubChem CID:	8143329
Reduced:	O2F3N3H17C20 (1)
Stoich.:	A2B3C3D17E20 (1)
Weight, g/mol:	388.189926
ΔH_f, kcal/mol:	-122.21
Dipole, Da:	10.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.782705
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[NH+](CC1=CC=C(C=C1)C(F)(F)F)CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3

DOS

IR

Vibrations