Geometry & MOs

Info

ID:	153899
PubChem CID:	56313235
Reduced:	S2N4O5C21H22 (1)
Stoich.:	A2B4C5D21E22 (1)
Weight, g/mol:	455.166805
ΔH_f, kcal/mol:	-85.42
Dipole, Da:	4.28
IP(EA), eV:	-8.5(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NS(=O)(=O)C2=C(SC=C2)C(=O)N3CCN(CC3)C(=O)C4=CC(=NO4)C

DOS

IR

Vibrations