Geometry & MOs

Info

ID:	127810
PubChem CID:	51016590
Reduced:	ClN2O4C21H27 (1)
Stoich.:	AB2C4D21E27 (1)
Weight, g/mol:	196.109944
ΔH_f, kcal/mol:	-76.45
Dipole, Da:	13.74
IP(EA), eV:	-8.41(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3S,4R)-3-hydroxy-1-[(E)-2-hydroxyethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

Drug info:

PubChemData

Smile

C[C@H]([C@@H]1C[N@+]2(CC[C@]34[C@H]2C[C@H]1C(=C3NC5=C4C=CC=C5OC)C(=O)O)C)O.[Cl-]

DOS

IR

Vibrations