Geometry & MOs

Info

ID:	181228
PubChem CID:	76718610
Reduced:	Na2S2O9H28C38 (1)
Stoich.:	A2B2C9D28E38 (1)
Weight, g/mol:	356.05243
ΔH_f, kcal/mol:	-139.19
Dipole, Da:	60.36
IP(EA), eV:	-7.4(-3.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-bromo-2-methyl-3-(1-phenylpropyl)quinazolin-4-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=CC=C(C=C2)OC3=[C-]C=C(C=C3)S(=O)(=O)C4=CC(=C(C=C4)OC5=CC=C(C=C5)C6=CC=C(C=C6)OC)S(=O)(=O)[O-].[Na+].[Na+]

DOS

IR

Vibrations