Geometry & MOs

Info

ID:	71679
PubChem CID:	48415193
Reduced:	SN3O3C21H29 (1)
Stoich.:	AB3C3D21E29 (1)
Weight, g/mol:	324.158626
ΔH_f, kcal/mol:	-59.16
Dipole, Da:	2.67
IP(EA), eV:	-9.02(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(4-but-3-ynylpiperazin-1-yl)-2-oxoethyl]-2H-phthalazin-1-one

Drug info:

PubChemData

Smile

CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations