Geometry & MOs

Info

ID:

443972

PubChem CID:

135260856

Reduced:

O2N6C31H34 (1)

Stoich.:

A2B6C31D34 (1)

Weight, g/mol:

522.274324

ΔHf, kcal/mol:

40.49

Dipole, Da:

1.61

IP(EA), eV:

 -8.55(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(2,5-dihydro-1H-pyrrol-3-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=CCNC6)N

DOS

IR

Vibrations