Geometry & MOs

Info

ID:	188658
PubChem CID:	77749261
Reduced:	BrO2N4H18C20 (1)
Stoich.:	AB2C4D18E20 (1)
Weight, g/mol:	365.141379
ΔH_f, kcal/mol:	18.85
Dipole, Da:	4.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.058971
Charge, e:	1

Chem-info

IUPAC name:

3-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4aH-quinazolin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

C1=CC2C(=[N+](C(=O)N(C2=O)C3=CC(=CC=C3)Br)CCCN4C=CN=C4)C=C1

DOS

IR

Vibrations