Geometry & MOs

Info

ID:	80603
PubChem CID:	49835447
Reduced:	O2N6C23H26 (1)
Stoich.:	A2B6C23D26 (1)
Weight, g/mol:	426.176642
ΔH_f, kcal/mol:	72.21
Dipole, Da:	2.64
IP(EA), eV:	-9.46(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5-hydroxy-2-adamantyl) (3R)-3-[5-(trifluoromethyl)pyridin-2-yl]oxypyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

COCC1=C(C=NN1C2CCCCC2)C3=NC(=NO3)C4=CC=C(C=C4)CN5C=CC=N5

DOS

IR

Vibrations