Geometry & MOs

Info

ID:	62868
PubChem CID:	26737386
Reduced:	NO2C25H38 (1)
Stoich.:	AB2C25D38 (1)
Weight, g/mol:	383.282429
ΔH_f, kcal/mol:	-87.47
Dipole, Da:	2.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754867
Charge, e:	0

Chem-info

IUPAC name:

(2R)-1-[4-(1-adamantyl)phenoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol

Drug info:

PubChemData

Smile

C[C@H]1CCC[NH+](C1)C[C@H](COC2=CC=C(C=C2)C34CC5CC(C3)CC(C5)C4)O

DOS

IR

Vibrations