Geometry & MOs

Info

ID:	443956
PubChem CID:	135260795
Reduced:	ON3C16H16 (2)
Stoich.:	AB3C16D16 (2)
Weight, g/mol:	532.258674
ΔH_f, kcal/mol:	54.94
Dipole, Da:	2.62
IP(EA), eV:	-8.84(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CC=CC=C2)C(=O)[C@H](CC3=CC=C(C=C3)OC4=C5C(=CNC5=NC=C4)C6=CC=NC=C6)N

DOS

IR

Vibrations