Geometry & MOs

Info

ID:

166746

PubChem CID:

74728175

Reduced:

S2N3O4C25H28 (1)

Stoich.:

A2B3C4D25E28 (1)

Weight, g/mol:

465.170885

ΔHf, kcal/mol:

-60.7

Dipole, Da:

4.15

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757574

Charge, e:

 1

Chem-info

IUPAC name:

2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl)ethanone

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C2NC3=C(C4=C(S3)C[NH+](CC4)C(C)C)C(=O)N2)OC(=O)C5=CC=CS5

DOS

IR

Vibrations