Geometry & MOs

Info

ID:	243840
PubChem CID:	99289120
Reduced:	OCl2N3C20H23 (1)
Stoich.:	AB2C3D20E23 (1)
Weight, g/mol:	421.160617
ΔH_f, kcal/mol:	-8.59
Dipole, Da:	3.62
IP(EA), eV:	-9.33(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone

Drug info:

PubChemData

Smile

CN(C1CCN(CC1)CC2=CC=NC=C2)C(=O)CC3=CC(=C(C=C3)Cl)Cl

DOS

IR

Vibrations