Geometry & MOs

Info

ID:	41268
PubChem CID:	8145571
Reduced:	FOSN5C18H19 (1)
Stoich.:	ABCD5E18F19 (1)
Weight, g/mol:	344.17743
ΔH_f, kcal/mol:	53.14
Dipole, Da:	4.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.838739
Charge, e:	1

Chem-info

IUPAC name:

(3aR,7aS)-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C(=S)OC(=N2)C3=CN=CC=C3)C4=CC=C(C=C4)F

DOS

IR

Vibrations