Geometry & MOs

Info

ID:

133318

PubChem CID:

51508088

Reduced:

OSN6C25H26 (1)

Stoich.:

ABC6D25E26 (1)

Weight, g/mol:

432.185807

ΔHf, kcal/mol:

82.43

Dipole, Da:

4.75

IP(EA), eV:

 -8.35(-1.17)

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-[(6-phenyl-1,2,4-triazin-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=NC5=C(C6=CC=CC=C6N5C)N=N4

DOS

IR

Vibrations