Geometry & MOs

Info

ID:	443988
PubChem CID:	135260934
Reduced:	FO3N6C24H25 (1)
Stoich.:	AB3C6D24E25 (1)
Weight, g/mol:	426.206719
ΔH_f, kcal/mol:	-42.96
Dipole, Da:	3.93
IP(EA), eV:	-8.5(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-N-cyclohexyl-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propanamide

Drug info:

PubChemData

Smile

CC1=CNC2=NC=CC(=C12)OC3=C(C=C(C=C3)C[C@@H](C(=O)N4CCC(C4)C5=NC(=NO5)C)N)F

DOS

IR

Vibrations