Geometry & MOs

Info

ID:

40333

PubChem CID:

8143951

Reduced:

SN5C21H26 (1)

Stoich.:

AB5C21D26 (1)

Weight, g/mol:

315.182101

ΔHf, kcal/mol:

115.16

Dipole, Da:

4.84

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755631

Charge, e:

 1

Chem-info

IUPAC name:

(4aS,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

CC1=CC(=C(C=C1)N2C=NN(C2=S)C[NH+]3CCN(CC3)C4=CC=CC=C4)C

DOS

IR

Vibrations