Geometry & MOs

Info

ID:	189890
PubChem CID:	77920130
Reduced:	SN2O3C18H18 (1)
Stoich.:	AB2C3D18E18 (1)
Weight, g/mol:	366.205576
ΔH_f, kcal/mol:	-38.55
Dipole, Da:	5.48
IP(EA), eV:	-9.22(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CC1=CC(=NC(=O)C1C(=O)N(CC2=CC=CO2)CC3=CC=CS3)C

DOS

IR

Vibrations