Geometry & MOs

Info

ID:	180456
PubChem CID:	76635923
Reduced:	SN2F3O5H15C18 (1)
Stoich.:	AB2C3D5E15F18 (1)
Weight, g/mol:	460.00117
ΔH_f, kcal/mol:	-258.11
Dipole, Da:	3.85
IP(EA), eV:	-8.85(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(8-bromo-4,5-dihydrothieno[3,2-d][1]benzoxepin-2-yl)-4-(2-chlorophenyl)pyrazolidine

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)C(=O)C2=C(C3C(=CC(=O)N=C3S2)C(F)(F)F)N

DOS

IR

Vibrations