Geometry & MOs

Info

ID:	71655
PubChem CID:	48415162
Reduced:	SO2N3H19C20 (1)
Stoich.:	AB2C3D19E20 (1)
Weight, g/mol:	334.135114
ΔH_f, kcal/mol:	59.72
Dipole, Da:	3.53
IP(EA), eV:	-9.01(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC=C(O2)C3=NC4=CC=CC=C4S3

DOS

IR

Vibrations