Geometry & MOs

Info

ID:	148241
PubChem CID:	53787903
Reduced:	ON2H13C16 (1)
Stoich.:	AB2C13D16 (1)
Weight, g/mol:	457.203528
ΔH_f, kcal/mol:	77.54
Dipole, Da:	1.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.530370
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-6-[4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]hexanamide

Drug info:

PubChemData

Smile

C1C=C[N+]2=CC3=C(C=C2C=CO1)C4=CC=CC=C4N3

DOS

IR

Vibrations