Geometry & MOs

Info

ID:	230700
PubChem CID:	87571686
Reduced:	SO2N5C27H28 (1)
Stoich.:	AB2C5D27E28 (1)
Weight, g/mol:	366.20723
ΔH_f, kcal/mol:	82.73
Dipole, Da:	7.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.097556
Charge, e:	0

Chem-info

IUPAC name:

1-[[3-[(E)-3-diethoxyphosphorylprop-1-enyl]phenyl]methyl]-4-methylpiperazine

Drug info:

PubChemData

Smile

C1CN(CCN1C2C[N+](C2)(CCC#N)C(=O)C3=CC=CC=C3C4=CC=CC=C4)C(=O)C5=NC=CS5

DOS

IR

Vibrations