Geometry & MOs

Info

ID:	127888
PubChem CID:	51021386
Reduced:	NO9C31H43 (1)
Stoich.:	AB9C31D43 (1)
Weight, g/mol:	168.11503
ΔH_f, kcal/mol:	-336.85
Dipole, Da:	7.32
IP(EA), eV:	-8.74(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-1-[(1R,2S,3R,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanol

Drug info:

PubChemData

Smile

CN1C[C@@]2([C@@H](C[C@@H]([C@@]34C2C(C(C31)[C@@H]5[C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)(C([C@@H]5O)OC)O)OC)OC)O)COC

DOS

IR

Vibrations