Geometry & MOs

Info

ID:	323258
PubChem CID:	126673846
Reduced:	BrN4O4C18H21 (1)
Stoich.:	AB4C4D18E21 (1)
Weight, g/mol:	237.97418
ΔH_f, kcal/mol:	-111.73
Dipole, Da:	2.89
IP(EA), eV:	-8.89(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-bromo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C=C(C=N1)C(=O)N2CCCOC3=CC(=CC(=C32)N)Br

DOS

IR

Vibrations