Geometry & MOs

Info

ID:	85608
PubChem CID:	49877636
Reduced:	ClNO2C12H17 (1)
Stoich.:	ABC2D12E17 (1)
Weight, g/mol:	269.069295
ΔH_f, kcal/mol:	-42.3
Dipole, Da:	0.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750637
Charge, e:	-1

Chem-info

IUPAC name:

1,3-benzodioxol-5-yl(piperazin-1-yl)methanone;chloride

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)N)OC2CCCC2.[Cl-]

DOS

IR

Vibrations