Geometry & MOs

Info

ID:	71454
PubChem CID:	48414905
Reduced:	ClON3C14H16 (1)
Stoich.:	ABC3D14E16 (1)
Weight, g/mol:	406.236876
ΔH_f, kcal/mol:	40.43
Dipole, Da:	3.38
IP(EA), eV:	-9.14(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC(=NC=C2)Cl

DOS

IR

Vibrations