Geometry & MOs

Info

ID:	60384
PubChem CID:	26683957
Reduced:	SO2N3H25C26 (1)
Stoich.:	AB2C3D25E26 (1)
Weight, g/mol:	443.166748
ΔH_f, kcal/mol:	-0.66
Dipole, Da:	6.08
IP(EA), eV:	-8.98(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylbutyl]benzamide

Drug info:

PubChemData

Smile

CC[C@@H](CNC(=O)C1=CC=CC=C1SCC(=O)NC2=CC=CC(=C2)C#N)C3=CC=CC=C3

DOS

IR

Vibrations