Geometry & MOs

Info

ID:	435352
PubChem CID:	135191269
Reduced:	ON2C16H29 (1)
Stoich.:	AB2C16D29 (1)
Weight, g/mol:	436.154467
ΔH_f, kcal/mol:	-13.0
Dipole, Da:	4.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.058727
Charge, e:	0

Chem-info

IUPAC name:

[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl)methanone

Drug info:

PubChemData

Smile

CCCNCCC[N+](C)(C)CC1=CC(=CC=C1)OC

DOS

IR

Vibrations