Geometry & MOs

Info

ID:	245227
PubChem CID:	99437957
Reduced:	SO3N4C24H30 (1)
Stoich.:	AB3C4D24E30 (1)
Weight, g/mol:	454.203862
ΔH_f, kcal/mol:	-90.0
Dipole, Da:	3.54
IP(EA), eV:	-8.69(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2S)-2-benzamido-4-methylsulfanylbutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)NC(=O)N2CCN(CC2)C(=O)[C@@H](CCSC)NC(=O)C3=CC=CC=C3

DOS

IR

Vibrations