Geometry & MOs

Info

ID:	443977
PubChem CID:	135260891
Reduced:	O3N4C21H26 (1)
Stoich.:	A3B4C21D26 (1)
Weight, g/mol:	538.215095
ΔH_f, kcal/mol:	-66.78
Dipole, Da:	5.84
IP(EA), eV:	-8.45(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-3-[4-[[3-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]propan-1-one

Drug info:

PubChemData

Smile

CC1=CNC2=NC=CC(=C12)OC3=CC=C(C=C3)C[C@@H](C(=O)NCCCOC)N

DOS

IR

Vibrations