Geometry & MOs

Info

ID:	387046
PubChem CID:	134983782
Reduced:	NO4H27C29 (1)
Stoich.:	AB4C27D29 (1)
Weight, g/mol:	287.188529
ΔH_f, kcal/mol:	-0.17
Dipole, Da:	5.97
IP(EA), eV:	-8.85(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,5S)-6,6-dimethyl-2-(3-nitro-2-phenylpropyl)bicyclo[3.1.1]heptane

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C(C[N+](=O)[O-])C2=CC=C(C=C2)OCC3=CC=CC=C3)CC4=CC=CC=C4

DOS

IR

Vibrations