Geometry & MOs

Info

ID:	38253
PubChem CID:	8028492
Reduced:	N3O4C21H25 (1)
Stoich.:	A3B4C21D25 (1)
Weight, g/mol:	410.175419
ΔH_f, kcal/mol:	-128.59
Dipole, Da:	7.65
IP(EA), eV:	-9.28(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-1H-quinazoline-2,4-dione

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=C(C(=O)O2)C)C)C(=C1)O[C@@H](C)C(=O)NCCCN3C=CN=C3

DOS

IR

Vibrations