Geometry & MOs

Info

ID:	40337
PubChem CID:	8143956
Reduced:	FSO2N4C21H23 (1)
Stoich.:	ABC2D4E21F23 (1)
Weight, g/mol:	315.182101
ΔH_f, kcal/mol:	-17.41
Dipole, Da:	4.93
IP(EA), eV:	-8.42(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(4aR,8aR)-2-[(6-nitro-1H-benzimidazol-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium

Drug info:

PubChemData

Smile

C[C@@H](C1=NN(C(=S)O1)CN2CCN(CC2)C3=CC=CC=C3)OC4=CC=C(C=C4)F

DOS

IR

Vibrations