Geometry & MOs

Info

ID:	162050
PubChem CID:	57393445
Reduced:	ClFNO2C19H23 (1)
Stoich.:	ABCD2E19F23 (1)
Weight, g/mol:	247.157229
ΔH_f, kcal/mol:	-116.42
Dipole, Da:	3.52
IP(EA), eV:	-8.92(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(1S,7R)-7-(hydroxymethyl)-6-methyl-6-azabicyclo[3.2.1]octan-1-yl]phenol

Drug info:

PubChemData

Smile

COC(=O)[C@@H]1[C@H]2CC[C@H](N2C/C=C/CF)C[C@@H]1C3=CC=C(C=C3)Cl

DOS

IR

Vibrations