Geometry & MOs

Info

ID:	71374
PubChem CID:	48414715
Reduced:	ClO2N3C17H20 (1)
Stoich.:	AB2C3D17E20 (1)
Weight, g/mol:	327.194677
ΔH_f, kcal/mol:	-16.99
Dipole, Da:	3.5
IP(EA), eV:	-8.84(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-but-3-ynylpiperazin-1-yl)-2-oxoethyl]-3,5-dimethylbenzamide

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CNC(=O)C2=CC=CC=C2Cl

DOS

IR

Vibrations