Geometry & MOs

Info

ID:	71379
PubChem CID:	48414738
Reduced:	OSN2C15H20 (1)
Stoich.:	ABC2D15E20 (1)
Weight, g/mol:	314.163043
ΔH_f, kcal/mol:	33.76
Dipole, Da:	2.59
IP(EA), eV:	-8.82(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CCC2=CSC=C2

DOS

IR

Vibrations