Geometry & MOs

Info

ID:	193298
PubChem CID:	78373335
Reduced:	N3O6C32H35 (1)
Stoich.:	A3B6C32D35 (1)
Weight, g/mol:	445.98759
ΔH_f, kcal/mol:	-130.61
Dipole, Da:	16.15
IP(EA), eV:	-8.12(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(2,4-dioxo-4aH-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetonitrile

Drug info:

PubChemData

Smile

CC1=CC=CC=C1COC2=CC=C(C=C2)C(=C3C(N(C(=O)C3=O)CCC[NH+]4CCNC4)C5=CC(=C(C=C5)O)OC)[O-]

DOS

IR

Vibrations