Geometry & MOs

Info

ID:	129554
PubChem CID:	51073073
Reduced:	N3O3C16H17 (1)
Stoich.:	A3B3C16D17 (1)
Weight, g/mol:	332.173607
ΔH_f, kcal/mol:	-75.23
Dipole, Da:	6.99
IP(EA), eV:	-8.79(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(oxan-4-yl)methanone

Drug info:

PubChemData

Smile

CC(=O)NC(CC(=O)NC1=C(C=CC=N1)O)C2=CC=CC=C2

DOS

IR

Vibrations