Geometry & MOs

Info

ID:	342455
PubChem CID:	127265610
Reduced:	OSN2H6C7 (2)
Stoich.:	ABC2D6E7 (2)
Weight, g/mol:	346.171499
ΔH_f, kcal/mol:	43.15
Dipole, Da:	6.84
IP(EA), eV:	-8.86(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-hydroxythian-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C)C(=O)NC2=NN=C(S2)C=CC3=CC=CO3

DOS

IR

Vibrations