Geometry & MOs

Info

ID:	41339
PubChem CID:	8145685
Reduced:	SN4C20H25 (1)
Stoich.:	AB4C20D25 (1)
Weight, g/mol:	397.192746
ΔH_f, kcal/mol:	94.9
Dipole, Da:	19.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.044011
Charge, e:	1

Chem-info

IUPAC name:

6-ethyl-8-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one

Drug info:

PubChemData

Smile

CC(C)[NH+]1CCC(CC1)NC2=C3C(=CSC3=NC=N2)C4=CC=CC=C4

DOS

IR

Vibrations