Geometry & MOs

Info

ID:	41363
PubChem CID:	8145727
Reduced:	SN3O3C22H26 (1)
Stoich.:	AB3C3D22E26 (1)
Weight, g/mol:	398.151609
ΔH_f, kcal/mol:	-56.09
Dipole, Da:	14.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.850411
Charge, e:	1

Chem-info

IUPAC name:

6-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)[C@H]2CCC[NH+]2CC3=NC4=C(C5=C(S4)CCC5)C(=O)N3)OC

DOS

IR

Vibrations