Geometry & MOs

Info

ID:	444033
PubChem CID:	135261088
Reduced:	FO3N5C23H28 (1)
Stoich.:	AB3C5D23E28 (1)
Weight, g/mol:	489.228851
ΔH_f, kcal/mol:	-105.8
Dipole, Da:	4.68
IP(EA), eV:	-8.52(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CNC2=NC=CC(=C12)OC3=C(C=C(C=C3)CC(C(=O)N4CCN(CC4CO)C)N)F

DOS

IR

Vibrations