Geometry & MOs

Info

ID:	321980
PubChem CID:	126667645
Reduced:	F3N4C12H19 (1)
Stoich.:	A3B4C12D19 (1)
Weight, g/mol:	492.125453
ΔH_f, kcal/mol:	-111.94
Dipole, Da:	3.31
IP(EA), eV:	-8.98(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-(3-oxopiperazin-1-yl)-5-(pentafluoro-lambda6-sulfanyl)phenyl]urea

Drug info:

PubChemData

Smile

CC(=N/C=C(\N=C)/N(C)[C@H]1CCC[C@@H]1N)C(F)(F)F

DOS

IR

Vibrations