Geometry & MOs

Info

ID:

174654

PubChem CID:

75801828

Reduced:

O3N4C21H25 (1)

Stoich.:

A3B4C21D25 (1)

Weight, g/mol:

373.206208

ΔHf, kcal/mol:

-56.78

Dipole, Da:

9.33

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.791077

Charge, e:

 1

Chem-info

IUPAC name:

4-(cyclohexylmethyl)-8-ethyl-12-(2-methylpropyl)-10-thia-3,5,6-triaza-8-azoniatricyclo[7.3.0.02,6]dodeca-1,3,8,11-tetraen-7-one

Drug info:

PubChemData

Smile

C1CCCC(CC1)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)NCCC4=C[NH2+]C=N4

DOS

IR

Vibrations