Geometry & MOs

Info

ID:	71604
PubChem CID:	48415098
Reduced:	O2N4H22C23 (1)
Stoich.:	A2B4C22D23 (1)
Weight, g/mol:	403.189592
ΔH_f, kcal/mol:	59.35
Dipole, Da:	3.13
IP(EA), eV:	-8.95(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(4-but-3-ynylpiperazin-1-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=NN(C(=O)C3=CC=CC=C32)C4=CC=CC=C4

DOS

IR

Vibrations