Geometry & MOs

Info

ID:	245255
PubChem CID:	99438069
Reduced:	O3N4H26C27 (1)
Stoich.:	A3B4C26D27 (1)
Weight, g/mol:	427.138819
ΔH_f, kcal/mol:	-30.85
Dipole, Da:	2.46
IP(EA), eV:	-8.87(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(1,3-dithiolan-2-yl)benzoyl]-N-(3-methylphenyl)piperazine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)NC(=O)N2CCN(CC2)C(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=C(O5)C

DOS

IR

Vibrations