Geometry & MOs

Info

ID:	398901
PubChem CID:	135036157
Reduced:	NYO5H22C27 (1)
Stoich.:	ABC5D22E27 (1)
Weight, g/mol:	359.01571
ΔH_f, kcal/mol:	-84.12
Dipole, Da:	8.74
IP(EA), eV:	-5.72(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,8R,11R)-11-bromo-5-nitro-1-phenyl-12-oxatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

Drug info:

PubChemData

Smile

CC(C)CC12C(=O)C(=C(N1C3=C(C=[C-]C=C3)C(=O)O2)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O.[Y]

DOS

IR

Vibrations