Geometry & MOs

Info

ID:	71699
PubChem CID:	48415231
Reduced:	ClION2C15H16 (1)
Stoich.:	ABCD2E15F16 (1)
Weight, g/mol:	401.99959
ΔH_f, kcal/mol:	44.9
Dipole, Da:	3.08
IP(EA), eV:	-9.0(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(5-chloro-2-iodophenyl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=C(C=C(C=C2)Cl)I

DOS

IR

Vibrations