Geometry & MOs

Info

ID:	71295
PubChem CID:	48414583
Reduced:	OS2N3C17H19 (1)
Stoich.:	AB2C3D17E19 (1)
Weight, g/mol:	327.194677
ΔH_f, kcal/mol:	70.1
Dipole, Da:	3.15
IP(EA), eV:	-8.78(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methylbenzamide

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CC2=CSC(=N2)C3=CSC=C3

DOS

IR

Vibrations