Geometry & MOs

Info

ID:	145385
PubChem CID:	53515191
Reduced:	OSN3C18H29 (1)
Stoich.:	ABC3D18E29 (1)
Weight, g/mol:	318.157957
ΔH_f, kcal/mol:	-41.74
Dipole, Da:	2.96
IP(EA), eV:	-8.38(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CSCC(=O)NCCCN2CCN(CC2)C

DOS

IR

Vibrations