Geometry & MOs

Info

ID:	71692
PubChem CID:	48415212
Reduced:	ClN2O3C19H25 (1)
Stoich.:	AB2C3D19E25 (1)
Weight, g/mol:	392.18667
ΔH_f, kcal/mol:	-55.51
Dipole, Da:	5.22
IP(EA), eV:	-8.96(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]methanone

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1Cl)C(=O)N2CCN(CC2)CCC#C)OC

DOS

IR

Vibrations