Geometry & MOs

Info

ID:	444012
PubChem CID:	135261017
Reduced:	BrFO2N4C22H24 (1)
Stoich.:	ABC2D4E22F24 (1)
Weight, g/mol:	439.238353
ΔH_f, kcal/mol:	-70.73
Dipole, Da:	3.24
IP(EA), eV:	-8.87(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(CC1)NC(=O)[C@H](CC2=CC(=C(C=C2)OC3=C4C(=CNC4=NC=C3)Br)F)N

DOS

IR

Vibrations