Geometry & MOs

Info

ID:	444055
PubChem CID:	135261179
Reduced:	FO2N5C28H30 (1)
Stoich.:	AB2C5D28E30 (1)
Weight, g/mol:	487.238353
ΔH_f, kcal/mol:	-33.66
Dipole, Da:	1.54
IP(EA), eV:	-8.52(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC2=C(C=CN=C2N1)OC3=C(C=C(C=C3)C[C@@H](C(=O)N4CCN(CC4)CC5=CC=CC=C5)N)F

DOS

IR

Vibrations