Geometry & MOs

Info

ID:	444013
PubChem CID:	135261041
Reduced:	FO2N5C24H30 (1)
Stoich.:	AB2C5D24E30 (1)
Weight, g/mol:	439.238353
ΔH_f, kcal/mol:	-70.75
Dipole, Da:	1.62
IP(EA), eV:	-8.57(-0.57)
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-(3,3,4-trimethylpiperazin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=CNC2=NC=CC(=C12)OC3=C(C=C(C=C3)C[C@@H](C(=O)N4CCN(C(C4)(C)C)C)N)F

DOS

IR

Vibrations