Geometry & MOs

Info

ID:	443962
PubChem CID:	135260816
Reduced:	ON2C11H13 (2)
Stoich.:	AB2C11D13 (2)
Weight, g/mol:	498.217952
ΔH_f, kcal/mol:	-30.82
Dipole, Da:	1.92
IP(EA), eV:	-8.87(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[2-amino-3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C1CCC(CC1)NC(=O)[C@H](CC2=CC=C(C=C2)OC3=C4C=CNC4=NC=C3)N

DOS

IR

Vibrations