Geometry & MOs

Info

ID:	41855
PubChem CID:	8147339
Reduced:	OSN3C19H20 (1)
Stoich.:	ABC3D19E20 (1)
Weight, g/mol:	374.233134
ΔH_f, kcal/mol:	64.34
Dipole, Da:	7.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763569
Charge, e:	1

Chem-info

IUPAC name:

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(2R)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]azanium

Drug info:

PubChemData

Smile

C1CC1[C@@H]2C3=C(CC[NH+]2CC4=NC(=O)C5=CC=CC=C5N4)SC=C3

DOS

IR

Vibrations