Geometry & MOs

Info

ID:	444009
PubChem CID:	135260980
Reduced:	O2N4C25H32 (1)
Stoich.:	A2B4C25D32 (1)
Weight, g/mol:	429.217618
ΔH_f, kcal/mol:	-37.42
Dipole, Da:	4.82
IP(EA), eV:	-8.41(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-N-[3-(dimethylamino)propyl]-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=CC=C(C=C3)CC(C(=O)NC4CCCCC4)N(C)C

DOS

IR

Vibrations