Geometry & MOs

Info

ID:	326367
PubChem CID:	126687399
Reduced:	ON3C21H27 (1)
Stoich.:	AB3C21D27 (1)
Weight, g/mol:	411.2232
ΔH_f, kcal/mol:	6.17
Dipole, Da:	1.9
IP(EA), eV:	-8.57(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,6aS)-5-(4-tert-butylphenyl)-2-[1-(4-hydroxyphenyl)sulfanylethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

Drug info:

PubChemData

Smile

CC(CN1C[C@H]2CN(C[C@H]2C1)CC3=CC=CC=C3)C4=NC=C(C=C4)O

DOS

IR

Vibrations