Geometry & MOs

Info

ID:

167366

PubChem CID:

74816096

Reduced:

FN3C13H19 (1)

Stoich.:

AB3C13D19 (1)

Weight, g/mol:

421.193632

ΔHf, kcal/mol:

4.98

Dipole, Da:

1.72

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753957

Charge, e:

 0

Chem-info

IUPAC name:

1,5-bis(4-methylphenyl)-2-sulfanylidene-4,4a,6a,7,8,9,10,10a-octahydro-3H-[1,2,4,5]tetrazino[1,6-a]quinazolin-6-one

Drug info:

PubChemData

Smile

C1CC2CN(CC[NH+]2C1)C3=C(C=C(C=C3)N)F

DOS

IR

Vibrations