Geometry & MOs

Info

ID:	36400
PubChem CID:	8005637
Reduced:	ClNO2H14C18 (1)
Stoich.:	ABC2D14E18 (1)
Weight, g/mol:	403.120192
ΔH_f, kcal/mol:	-6.52
Dipole, Da:	2.03
IP(EA), eV:	-8.87(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=C(C=C2)OCC(=O)C3=CC=CN3)Cl

DOS

IR

Vibrations