Geometry & MOs

Info

ID:	29085
PubChem CID:	831490
Reduced:	BrNO4H10C14 (1)
Stoich.:	ABC4D10E14 (1)
Weight, g/mol:	314.130028
ΔH_f, kcal/mol:	-92.16
Dipole, Da:	2.89
IP(EA), eV:	-9.26(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazine

Drug info:

PubChemData

Smile

C1=COC(=C1)C(=O)C[C@@]2(C3=C(C=CC(=C3)Br)NC2=O)O

DOS

IR

Vibrations