Geometry & MOs

Info

ID:

54216

PubChem CID:

15047416

Reduced:

BrN2O3C21H22 (1)

Stoich.:

AB2C3D21E22 (1)

Weight, g/mol:

383.136887

ΔHf, kcal/mol:

-48.05

Dipole, Da:

5.28

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.890665

Charge, e:

 0

Chem-info

IUPAC name:

[3-(2-oxo-5-phenyl-3H-furan-3-carbonyl)-1-adamantyl] nitrate

Drug info:

PubChemData

Smile

C1C2CC3(CC1CC(C2)(C3)Br)/C(=C(/C(=O)CC(=O)C4=CC=CC=C4)\[N+]#N)/O

DOS

IR

Vibrations