Geometry & MOs

Info

ID:	237887
PubChem CID:	92722497
Reduced:	SN3O4C24H31 (1)
Stoich.:	AB3C4D24E31 (1)
Weight, g/mol:	457.203528
ΔH_f, kcal/mol:	-103.45
Dipole, Da:	8.93
IP(EA), eV:	-8.93(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(3-phenylpropyl)piperazine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNC(=O)[C@]2(CN(CC(=O)N2CCCC3=CC=CC=C3)S(=O)(=O)C)C

DOS

IR

Vibrations