Geometry & MOs

Info

ID:	71381
PubChem CID:	48414743
Reduced:	S2N3O3C15H21 (1)
Stoich.:	A2B3C3D15E21 (1)
Weight, g/mol:	308.163711
ΔH_f, kcal/mol:	-34.27
Dipole, Da:	4.36
IP(EA), eV:	-8.76(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(4-pyrazol-1-ylphenyl)methanone

Drug info:

PubChemData

Smile

CN(CC(=O)N1CCN(CC1)CCC#C)S(=O)(=O)C2=CC=CS2

DOS

IR

Vibrations