Geometry & MOs

Info

ID:	165381
PubChem CID:	74543094
Reduced:	ClFN3O3H20C22 (1)
Stoich.:	ABC3D3E20F22 (1)
Weight, g/mol:	404.130697
ΔH_f, kcal/mol:	-89.36
Dipole, Da:	10.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758327
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-butyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-8-methylidenequinazolin-4-one

Drug info:

PubChemData

Smile

C1C[NH+](CCC1C2=NC3=CC=CC=C3O2)C4CC(=O)N(C4=O)C5=CC(=C(C=C5)F)Cl

DOS

IR

Vibrations