Geometry & MOs

Info

ID:	129759
PubChem CID:	51073755
Reduced:	SN2O7C13H16 (1)
Stoich.:	AB2C7D13E16 (1)
Weight, g/mol:	311.082744
ΔH_f, kcal/mol:	-186.18
Dipole, Da:	10.22
IP(EA), eV:	-9.57(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)C(=O)NC2CCS(=O)(=O)C2)[N+](=O)[O-])OC

DOS

IR

Vibrations