Geometry & MOs

Info

ID:	61738
PubChem CID:	26712266
Reduced:	ClN3O3H16C19 (1)
Stoich.:	AB3C3D16E19 (1)
Weight, g/mol:	381.043771
ΔH_f, kcal/mol:	-27.16
Dipole, Da:	4.73
IP(EA), eV:	-8.38(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylsulfonylbenzamide

Drug info:

PubChemData

Smile

C1COC2=C(C=C(C=C2)NC(=O)/C=C/C3=C(N=C4N3C=CC=C4)Cl)OC1

DOS

IR

Vibrations