Geometry & MOs

Info

ID:

193736

PubChem CID:

78432930

Reduced:

FN3O4C22H23 (1)

Stoich.:

AB3C4D22E23 (1)

Weight, g/mol:

422.13608

ΔHf, kcal/mol:

-123.83

Dipole, Da:

4.22

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.815932

Charge, e:

 1

Chem-info

IUPAC name:

11-benzyl-4-(4-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]tridec-1(9)-en-3-one

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1C2CC(=O)N(C2=O)C3=CC4=C(C=C3)OCCO4)C5=CC=CC=C5F

DOS

IR

Vibrations