Geometry & MOs

Info

ID:	78509
PubChem CID:	49693440
Reduced:	BrSN2O2C10H11 (1)
Stoich.:	ABC2D2E10F11 (1)
Weight, g/mol:	379.156577
ΔH_f, kcal/mol:	-45.1
Dipole, Da:	6.41
IP(EA), eV:	-9.72(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(azepan-1-ylsulfonyl)benzoyl]-3-methylpiperazin-2-one

Drug info:

PubChemData

Smile

CC1C(=O)NCCN1C(=O)C2=CC=C(S2)Br

DOS

IR

Vibrations