Geometry & MOs

Info

ID:	71619
PubChem CID:	48415118
Reduced:	ON3C18H19 (1)
Stoich.:	AB3C18D19 (1)
Weight, g/mol:	298.204513
ΔH_f, kcal/mol:	64.3
Dipole, Da:	4.47
IP(EA), eV:	-8.81(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-tert-butylphenyl)-(4-but-3-ynylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=NC3=CC=CC=C3C=C2

DOS

IR

Vibrations