Geometry & MOs

Info

ID:	327287
PubChem CID:	126689407
Reduced:	FSN3O6C22H22 (1)
Stoich.:	ABC3D6E22F22 (1)
Weight, g/mol:	519.0475
ΔH_f, kcal/mol:	-117.47
Dipole, Da:	3.44
IP(EA), eV:	-9.4(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-4-(7-bromo-8-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

Drug info:

PubChemData

Smile

C[C@@](CCN1C=NC2=C(C1=O)C=C(C(=C2)C#CC#C[C@H]3C[C@@H]3CO)F)(C(=O)NO)S(=O)(=O)C

DOS

IR

Vibrations