Geometry & MOs

Info

ID:	443999
PubChem CID:	135260960
Reduced:	O2N4H22C23 (1)
Stoich.:	A2B4C22D23 (1)
Weight, g/mol:	562.215095
ΔH_f, kcal/mol:	8.27
Dipole, Da:	2.39
IP(EA), eV:	-8.7(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[4-[4-[2-amino-3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]thiophene-2-carbonitrile

Drug info:

PubChemData

Smile

CC1=CNC2=NC=CC(=C12)OC3=CC=C(C=C3)CC(C(=O)NC4=CC=CC=C4)N

DOS

IR

Vibrations