Geometry & MOs

Info

ID:	443996
PubChem CID:	135260948
Reduced:	ON2C12H12 (2)
Stoich.:	AB2C12D12 (2)
Weight, g/mol:	504.228517
ΔH_f, kcal/mol:	8.76
Dipole, Da:	4.03
IP(EA), eV:	-8.49(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CNC2=NC=CC(=C12)OC3=CC=C(C=C3)CC(C(=O)NCC4=CC=CC=C4)N

DOS

IR

Vibrations