Geometry & MOs

Info

ID:	447544
PubChem CID:	135283734
Reduced:	ON3F6H9C12 (1)
Stoich.:	AB3C6D9E12 (1)
Weight, g/mol:	402.114648
ΔH_f, kcal/mol:	-258.51
Dipole, Da:	4.03
IP(EA), eV:	-9.96(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-3a,7a-dihydro-1-benzofuran-3-yl]piperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CNCC(F)(F)F)C2=NOC(=N2)C(F)(F)F

DOS

IR

Vibrations