Geometry & MOs

Info

ID:	424680
PubChem CID:	135123585
Reduced:	BrSO3C11H12 (1)
Stoich.:	ABC3D11E12 (1)
Weight, g/mol:	274.179361
ΔH_f, kcal/mol:	-77.37
Dipole, Da:	3.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.780806
Charge, e:	0

Chem-info

IUPAC name:

2-(3-pyrazin-2-ylpiperidin-1-yl)-1-pyrrolidin-1-ylethanone

Drug info:

PubChemData

Smile

C[C@](CC1=CC=C(C=C1)CS(=O)[O-])(C=O)Br

DOS

IR

Vibrations