Geometry & MOs

Info

ID:

133316

PubChem CID:

51508086

Reduced:

OSN4C24H26 (1)

Stoich.:

ABC4D24E26 (1)

Weight, g/mol:

459.196706

ΔHf, kcal/mol:

32.82

Dipole, Da:

4.3

IP(EA), eV:

 -8.6(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

1-[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N([C@@H]3[C@@H]2CN(CC3)C)C(=O)CSC4=NC(=NC5=CC=CC=C54)C

DOS

IR

Vibrations