Geometry & MOs

Info

ID:	233605
PubChem CID:	91145640
Reduced:	ClN2S2O10C30H32 (1)
Stoich.:	AB2C2D10E30F32 (1)
Weight, g/mol:	366.073953
ΔH_f, kcal/mol:	-189.63
Dipole, Da:	9.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.706771
Charge, e:	0

Chem-info

IUPAC name:

7-[(1,5-dioxo-3,4-dihydro-2-benzoxepin-7-yl)oxy]-3,4-dihydro-2-benzoxepine-1,5-dione

Drug info:

PubChemData

Smile

C1CC(=C(C(=CC=C2N(C3=CC=CC=C3O2)CCCOS(=O)(=O)O)C1)Cl)C=CC4=[N+](C5=CC=CC=C5O4)CCCOSOOO

DOS

IR

Vibrations