Geometry & MOs

Info

ID:	71689
PubChem CID:	48415207
Reduced:	O2N4C23H24 (1)
Stoich.:	A2B4C23D24 (1)
Weight, g/mol:	316.178693
ΔH_f, kcal/mol:	69.28
Dipole, Da:	3.33
IP(EA), eV:	-8.61(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone

Drug info:

PubChemData

Smile

CC1=CC=C(O1)C2=NN(C=C2C(=O)N3CCN(CC3)CCC#C)C4=CC=CC=C4

DOS

IR

Vibrations