Geometry & MOs

Info

ID:	183409
PubChem CID:	77020817
Reduced:	BrO5C14H17 (1)
Stoich.:	AB5C14D17 (1)
Weight, g/mol:	295.079076
ΔH_f, kcal/mol:	-166.03
Dipole, Da:	4.16
IP(EA), eV:	-9.34(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylsulfonyl)-6-fluorobenzonitrile

Drug info:

PubChemData

Smile

CC(COC)OC1=C(C=C(C=C1Br)C=CC(=O)O)OC

DOS

IR

Vibrations