Geometry & MOs

Info

ID:	175726
PubChem CID:	75942169
Reduced:	SO2N3C24H30 (1)
Stoich.:	AB2C3D24E30 (1)
Weight, g/mol:	423.198048
ΔH_f, kcal/mol:	-42.05
Dipole, Da:	3.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.155984
Charge, e:	0

Chem-info

IUPAC name:

1-[(4-methylphenyl)methyl]-5-oxo-N-[3-(thiomorpholin-4-ylmethyl)phenyl]pyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2CC(CC2=O)C(=O)NC3=CC=CC(=C3)C[NH+]4CCSCC4

DOS

IR

Vibrations