Geometry & MOs

Info

ID:	71566
PubChem CID:	48415053
Reduced:	F2O2N3C20H25 (1)
Stoich.:	A2B2C3D20E25 (1)
Weight, g/mol:	344.209993
ΔH_f, kcal/mol:	-118.72
Dipole, Da:	3.45
IP(EA), eV:	-8.78(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1CCN(CC1)CCC#C)NC(=O)C2=C(C=CC=C2F)F

DOS

IR

Vibrations