Geometry & MOs

Info

ID:	59528
PubChem CID:	24875251
Reduced:	F3O4N5C28H28 (1)
Stoich.:	A3B4C5D28E28 (1)
Weight, g/mol:	501.228851
ΔH_f, kcal/mol:	-244.85
Dipole, Da:	2.33
IP(EA), eV:	-8.96(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(3-cyclohexylphenyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

Drug info:

PubChemData

Smile

CC(C)N1C2=CC=CC=C2CC[C@H](C1=O)NC(=O)[C@@H](CC3=CC=CC=C3OC(F)(F)F)NC(=O)C4=NC=CC=N4

DOS

IR

Vibrations