Geometry & MOs

Info

ID:	169547
PubChem CID:	75118618
Reduced:	SO3N4H19C20 (1)
Stoich.:	AB3C4D19E20 (1)
Weight, g/mol:	432.0797
ΔH_f, kcal/mol:	2.57
Dipole, Da:	4.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.057257
Charge, e:	0

Chem-info

IUPAC name:

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

Drug info:

PubChemData

Smile

CCN1C(=O)C2C=CC=CC2=[N+](C1=O)CC3=NC(=NO3)C4=CC=C(C=C4)SC

DOS

IR

Vibrations