Geometry & MOs

Info

ID:	444000
PubChem CID:	135260963
Reduced:	SO2N6H30C32 (1)
Stoich.:	AB2C6D30E32 (1)
Weight, g/mol:	499.25834
ΔH_f, kcal/mol:	79.2
Dipole, Da:	5.84
IP(EA), eV:	-8.85(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2-hydroxyethyl)-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(CC3=CC=C(C=C3)OC4=C5C(=CNC5=NC=C4)C6=CC=C(S6)C#N)N

DOS

IR

Vibrations