Geometry & MOs

Info

ID:	181245
PubChem CID:	76721500
Reduced:	BrON4C18H23 (1)
Stoich.:	ABC4D18E23 (1)
Weight, g/mol:	413.08512
ΔH_f, kcal/mol:	5.45
Dipole, Da:	4.44
IP(EA), eV:	-8.34(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-pyridin-2-ylethanone

Drug info:

PubChemData

Smile

CCC1CCCN(C1)C2=C3C(=CNC3=NC=C2Br)NC(=O)C4CC4

DOS

IR

Vibrations