Geometry & MOs

Info

ID:	443971
PubChem CID:	135260855
Reduced:	O2N4C23H28 (1)
Stoich.:	A2B4C23D28 (1)
Weight, g/mol:	522.274324
ΔH_f, kcal/mol:	-24.89
Dipole, Da:	3.81
IP(EA), eV:	-8.74(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-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

CN(C1CCCCC1)C(=O)[C@@H](CC2=CC=C(C=C2)OC3=C4C=CNC4=NC=C3)N

DOS

IR

Vibrations