Geometry & MOs

Info

ID:

165696

PubChem CID:

74584886

Reduced:

N3O5C26H28 (1)

Stoich.:

A3B5C26D28 (1)

Weight, g/mol:

420.179755

ΔHf, kcal/mol:

-177.68

Dipole, Da:

2.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.761180

Charge, e:

 0

Chem-info

IUPAC name:

3-(3-methoxyphenyl)-5-(2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-2,6-dioxo-1,3-diazinan-4-olate

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(=O)N(C(=O)N2)C(CC3=CC=CC=C3)C(=O)NC(CC4=CC=CC=C4)C(=O)[O-]

DOS

IR

Vibrations