Geometry & MOs

Info

ID:	71385
PubChem CID:	48414751
Reduced:	ClN2O2C18H19 (1)
Stoich.:	AB2C2D18E19 (1)
Weight, g/mol:	326.235814
ΔH_f, kcal/mol:	4.93
Dipole, Da:	2.42
IP(EA), eV:	-8.91(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-tert-butylphenyl)-1-(4-but-3-ynylpiperazin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=C(OC2=C1C=C(C=C2)Cl)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations