Geometry & MOs

Info

ID:	39056
PubChem CID:	8138944
Reduced:	N2O2C22H27 (1)
Stoich.:	A2B2C22D27 (1)
Weight, g/mol:	391.165782
ΔH_f, kcal/mol:	-28.15
Dipole, Da:	6.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.212078
Charge, e:	1

Chem-info

IUPAC name:

3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-2-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

DOS

IR

Vibrations