Geometry & MOs

Info

ID:	444071
PubChem CID:	135261216
Reduced:	FN3O3H24C25 (1)
Stoich.:	AB3C3D24E25 (1)
Weight, g/mol:	503.233268
ΔH_f, kcal/mol:	-67.8
Dipole, Da:	4.64
IP(EA), eV:	-8.6(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-1-(4-benzylpiperazin-1-yl)-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(C=C1)C2(CC2)NC3=NC=CC4=C3N(CCO4)CC5=CC=C(C=C5)F

DOS

IR

Vibrations