Geometry & MOs

Info

ID:

133317

PubChem CID:

51508087

Reduced:

OSN6C25H27 (1)

Stoich.:

ABC6D25E27 (1)

Weight, g/mol:

458.188881

ΔHf, kcal/mol:

105.98

Dipole, Da:

1.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755475

Charge, e:

 0

Chem-info

IUPAC name:

1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-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]2C[NH+](CC3)C)C(=O)CSC4=NC5=C(C6=CC=CC=C6N5C)N=N4

DOS

IR

Vibrations