Geometry & MOs

Info

ID:	71607
PubChem CID:	48415103
Reduced:	OSN3C16H17 (1)
Stoich.:	ABC3D16E17 (1)
Weight, g/mol:	400.189926
ΔH_f, kcal/mol:	64.71
Dipole, Da:	3.25
IP(EA), eV:	-8.97(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-benzyl-4-(4-but-3-ynylpiperazine-1-carbonyl)phthalazin-1-one

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC3=C(C=C2)N=CS3

DOS

IR

Vibrations