Geometry & MOs

Info

ID:	71451
PubChem CID:	48414900
Reduced:	SO3N4C18H22 (1)
Stoich.:	AB3C4D18E22 (1)
Weight, g/mol:	384.161997
ΔH_f, kcal/mol:	-11.99
Dipole, Da:	6.7
IP(EA), eV:	-8.92(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridin-3-yl]methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC=C(C=C2)S(=O)(=O)NCCC#N

DOS

IR

Vibrations