Geometry & MOs

Info

ID:	71362
PubChem CID:	48414684
Reduced:	ClN2O3C18H21 (1)
Stoich.:	AB2C3D18E21 (1)
Weight, g/mol:	247.132077
ΔH_f, kcal/mol:	-48.9
Dipole, Da:	4.01
IP(EA), eV:	-8.88(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC3=C(C(=C2)Cl)OCCCO3

DOS

IR

Vibrations