Geometry & MOs

Info

ID:

167351

PubChem CID:

74812934

Reduced:

FO2N3C24H25 (1)

Stoich.:

AB2C3D24E25 (1)

Weight, g/mol:

470.165071

ΔHf, kcal/mol:

-27.49

Dipole, Da:

6.37

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.770458

Charge, e:

 1

Chem-info

IUPAC name:

N-benzyl-2-(7-oxo-4-phenyl-10-thia-3,5,6-triaza-8-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1,3,8,11(16)-tetraen-8-yl)acetamide

Drug info:

PubChemData

Smile

C1CC[NH+](C(C1)C(=O)NC2=CC=C(C=C2)OC3=CN=CC=C3)CC4=CC(=CC=C4)F

DOS

IR

Vibrations