Geometry & MOs

Info

ID:	125741
PubChem CID:	50936443
Reduced:	ON2C21H33 (1)
Stoich.:	AB2C21D33 (1)
Weight, g/mol:	184.133754
ΔH_f, kcal/mol:	-29.24
Dipole, Da:	4.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752623
Charge, e:	1

Chem-info

IUPAC name:

[(1S,3S,5R)-3-hydroxy-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl-methylazanium

Drug info:

PubChemData

Smile

CCCCN(C1C[C@H]2CC[C@H](C1)[NH+]2C)C(=O)C3=CC(=CC(=C3)C)C

DOS

IR

Vibrations