Geometry & MOs

Info

ID:	71572
PubChem CID:	48415060
Reduced:	ON2C19H20 (1)
Stoich.:	AB2C19D20 (1)
Weight, g/mol:	391.156577
ΔH_f, kcal/mol:	52.04
Dipole, Da:	3.84
IP(EA), eV:	-8.85(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC3=CC=CC=C3C=C2

DOS

IR

Vibrations