Geometry & MOs

Info

ID:

173669

PubChem CID:

75668000

Reduced:

BrOSN5C22H29 (1)

Stoich.:

ABCD5E22F29 (1)

Weight, g/mol:

457.243736

ΔHf, kcal/mol:

6.47

Dipole, Da:

1.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.849337

Charge, e:

 1

Chem-info

IUPAC name:

4-(cyclohexylmethyl)-8-[(2-fluorocyclohexyl)methyl]-10-thia-3,5,6-triaza-8-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,8,11(16)-tetraen-7-one

Drug info:

PubChemData

Smile

C1CC(CNC1)C2=NC3=C4C5=C(CCC5)SC4=[N+](C(=O)N3N2)CC6CCC(CC6)Br

DOS

IR

Vibrations