Geometry & MOs

Info

ID:

167048

PubChem CID:

74772357

Reduced:

ClN2O6H12C18 (1)

Stoich.:

AB2C6D12E18 (1)

Weight, g/mol:

491.173959

ΔHf, kcal/mol:

-132.13

Dipole, Da:

2.42

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.871702

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one

Drug info:

PubChemData

Smile

C1OC2=C(O1)C(=CC(=C2)COC(=O)C[N+]3=NC(=O)C4=CC=CC=C4C3=O)Cl

DOS

IR

Vibrations