Geometry & MOs

Info

ID:	430169
PubChem CID:	135170232
Reduced:	FNSH16C22 (1)
Stoich.:	ABCD16E22 (1)
Weight, g/mol:	392.057311
ΔH_f, kcal/mol:	41.88
Dipole, Da:	3.75
IP(EA), eV:	-8.1(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,6aR)-5-[3-chloro-2-(trifluoromethyl)phenyl]sulfonyl-4-prop-1-ynyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

Drug info:

PubChemData

Smile

C1C2=CC=CC=C2C3=C1C(SC4=CC=CC=C4N3)C5=CC(=CC=C5)F

DOS

IR

Vibrations