Geometry & MOs

Info

ID:	71611
PubChem CID:	48415110
Reduced:	N3O3C21H29 (1)
Stoich.:	A3B3C21D29 (1)
Weight, g/mol:	260.132491
ΔH_f, kcal/mol:	-66.17
Dipole, Da:	3.13
IP(EA), eV:	-8.92(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(4-fluorophenyl)methanone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations