Geometry & MOs

Info

ID:	71725
PubChem CID:	48415264
Reduced:	N3O4C21H21 (1)
Stoich.:	A3B4C21D21 (1)
Weight, g/mol:	355.189592
ΔH_f, kcal/mol:	23.53
Dipole, Da:	6.95
IP(EA), eV:	-9.09(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(4-but-3-ynylpiperazin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])OC3=CC=CC=C3

DOS

IR

Vibrations