Geometry & MOs

Info

ID:	60131
PubChem CID:	26675741
Reduced:	BrN3O4C22H24 (1)
Stoich.:	AB3C4D22E24 (1)
Weight, g/mol:	490.03104
ΔH_f, kcal/mol:	-112.66
Dipole, Da:	1.14
IP(EA), eV:	-8.16(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)CCNC(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Br)OCC

DOS

IR

Vibrations