Geometry & MOs

Info

ID:

173668

PubChem CID:

75667931

Reduced:

ClN3O5H17C19 (1)

Stoich.:

AB3C5D17E19 (1)

Weight, g/mol:

490.12762

ΔHf, kcal/mol:

-99.2

Dipole, Da:

0.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.088730

Charge, e:

 1

Chem-info

IUPAC name:

8-[(4-bromocyclohexyl)methyl]-4-piperidin-3-yl-10-thia-3,5,6-triaza-8-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,8,11(15)-tetraen-7-one

Drug info:

PubChemData

Smile

CC1=C(C(=O)[NH+]2C=C(C=CC2=N1)Cl)NC(=O)C(C)OC3=CC4=C(C=C3)OCO4

DOS

IR

Vibrations