Geometry & MOs

Info

ID:	192578
PubChem CID:	78287178
Reduced:	N3O5C21H23 (1)
Stoich.:	A3B5C21D23 (1)
Weight, g/mol:	464.08816
ΔH_f, kcal/mol:	-41.31
Dipole, Da:	8.64
IP(EA), eV:	-8.65(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(3-bromophenoxy)ethylsulfanyl]-4-prop-2-enyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CN(CC1=C(C=C(C=C1)OC)OC)CC2=NC(=O)C3C=CC(=CC3=N2)C(=O)OC

DOS

IR

Vibrations