Geometry & MOs

Info

ID:	295108
PubChem CID:	117517567
Reduced:	ClS2O4C14H17 (1)
Stoich.:	AB2C4D14E17 (1)
Weight, g/mol:	348.00086
ΔH_f, kcal/mol:	-158.87
Dipole, Da:	6.6
IP(EA), eV:	-8.72(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-(8-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate

Drug info:

PubChemData

Smile

CSC1=C(C=C(C=C1Cl)C2(CCCC2)C(=O)O)S(=O)(=O)C

DOS

IR

Vibrations