Geometry & MOs

Info

ID:	71526
PubChem CID:	48415001
Reduced:	FOSN4C22H23 (1)
Stoich.:	ABCD4E22F23 (1)
Weight, g/mol:	394.08921
ΔH_f, kcal/mol:	54.92
Dipole, Da:	2.12
IP(EA), eV:	-8.71(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-but-3-ynylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CC1=NN(C2=C1C=C(S2)C(=O)N3CCN(CC3)CCC#C)CC4=CC=C(C=C4)F

DOS

IR

Vibrations