Geometry & MOs

Info

ID:	165779
PubChem CID:	74597311
Reduced:	OSCl2N2C16H19 (1)
Stoich.:	ABC2D2E16F19 (1)
Weight, g/mol:	341.156184
ΔH_f, kcal/mol:	8.89
Dipole, Da:	5.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.191950
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

Drug info:

PubChemData

Smile

CC(C(=O)NCC1=CC=CC=C1Cl)[NH+](C)CC2=CC=C(S2)Cl

DOS

IR

Vibrations