Geometry & MOs

Info

ID:	125234
PubChem CID:	50916148
Reduced:	FO3N7H20C22 (1)
Stoich.:	AB3C7D20E22 (1)
Weight, g/mol:	326.175619
ΔH_f, kcal/mol:	1.9
Dipole, Da:	4.97
IP(EA), eV:	-9.6(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3S,4R,4aS,7R,12bS)-3-methyl-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol

Drug info:

PubChemData

Smile

CC1=NC(=NO1)C2=CC=C(C=C2)[C@H]3CN(CCO3)C4=NC(=CC(=O)N4C)C5=NC=NC=C5F

DOS

IR

Vibrations