Geometry & MOs

Info

ID:

194005

PubChem CID:

78468234

Reduced:

OS2N3C15H18 (1)

Stoich.:

AB2C3D15E18 (1)

Weight, g/mol:

330.127623

ΔHf, kcal/mol:

34.07

Dipole, Da:

2.61

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.774697

Charge, e:

 1

Chem-info

IUPAC name:

11-ethyl-5-[2-(furan-2-yl)ethenyl]-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

Drug info:

PubChemData

Smile

CC[NH+]1CCC2=C(C1)SC3=C2C(=O)NC(N3)C4=CC=CS4

DOS

IR

Vibrations