Geometry & MOs

Info

ID:	15678
PubChem CID:	447235
Reduced:	NO4C20H22 (1)
Stoich.:	AB4C20D22 (1)
Weight, g/mol:	340.154883
ΔH_f, kcal/mol:	-64.38
Dipole, Da:	3.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.911818
Charge, e:	1

Chem-info

IUPAC name:

(3S,4S,4aS,7aR,12bS)-3-methyl-3-prop-2-enyl-4,5,7a,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol

Drug info:

PubChemData

Smile

C[N@@+]1(C=C[C@]23[C@@H]4C(=CC[C@]2([C@@H]1CC5=C3C(=C(C=C5)O)O4)O)O)CC=C

DOS

IR

Vibrations