Geometry & MOs

Info

ID:	60146
PubChem CID:	26675773
Reduced:	BrNO5H18C21 (1)
Stoich.:	ABC5D18E21 (1)
Weight, g/mol:	442.02767
ΔH_f, kcal/mol:	-114.39
Dipole, Da:	5.15
IP(EA), eV:	-9.25(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-4-methoxy-5-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]benzaldehyde

Drug info:

PubChemData

Smile

CC1=C(C(=NC2=CC=CC=C12)COC3=C(C=C(C(=C3)C=O)Br)OC)C(=O)OC

DOS

IR

Vibrations