Geometry & MOs

Info

ID:	30671
PubChem CID:	841694
Reduced:	ClON2C17H17 (1)
Stoich.:	ABC2D17E17 (1)
Weight, g/mol:	287.126991
ΔH_f, kcal/mol:	-18.46
Dipole, Da:	2.63
IP(EA), eV:	-8.9(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[C@@H](C2=CC=CC=C2C1)NC(=O)NC3=CC=CC=C3Cl

DOS

IR

Vibrations