Geometry & MOs

Info

ID:	52169
PubChem CID:	12014966
Reduced:	ON2H7C8 (2)
Stoich.:	AB2C7D8 (2)
Weight, g/mol:	226.156895
ΔH_f, kcal/mol:	99.75
Dipole, Da:	6.87
IP(EA), eV:	-8.52(-1.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R)-1-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]hexan-1-ol

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)/C=C(\C#N)/C2=NC=C(C=C2)[N+](=O)[O-]

DOS

IR

Vibrations