Geometry & MOs

Info

ID:	435501
PubChem CID:	135191642
Reduced:	N3C26H29 (1)
Stoich.:	A3B26C29 (1)
Weight, g/mol:	514.232853
ΔH_f, kcal/mol:	96.29
Dipole, Da:	1.6
IP(EA), eV:	-8.3(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z)-4-(ethoxyamino)oxy-5-[2-methyl-4-(3-piperazin-1-ylprop-1-ynyl)anilino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)furan-3-one

Drug info:

PubChemData

Smile

CCCC1=C(C=CC(=C1)C)C/C(=C\C2=CNC3=C2C=CC=N3)/C(=C)/C(=C/N)/C=C

DOS

IR

Vibrations