Geometry & MOs

Info

ID:	196566
PubChem CID:	78848851
Reduced:	OSN5C16H19 (1)
Stoich.:	ABC5D16E19 (1)
Weight, g/mol:	402.183795
ΔH_f, kcal/mol:	72.61
Dipole, Da:	5.7
IP(EA), eV:	-8.76(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-acetylpiperazin-1-yl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CC(C(=O)NCC#C)N1CCN(CC1)C2=C3C=CSC3=NC=N2

DOS

IR

Vibrations