Geometry & MOs

Info

ID:	226561
PubChem CID:	87544097
Reduced:	BrN3O3C22H22 (1)
Stoich.:	AB3C3D22E22 (1)
Weight, g/mol:	189.078979
ΔH_f, kcal/mol:	4.07
Dipole, Da:	5.36
IP(EA), eV:	-9.14(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3,3a,4-tetrahydro-[2]benzoxepino[4,5-c][1,2]oxazole

Drug info:

PubChemData

Smile

CC(C)(C)ON(C1=NC=C(C=N1)Br)C(=O)C2=CC(=CC=C2)OCC3=CC=CC=C3

DOS

IR

Vibrations