Geometry & MOs

Info

ID:

194007

PubChem CID:

78468278

Reduced:

OS2N3C16H20 (1)

Stoich.:

AB2C3D16E20 (1)

Weight, g/mol:

394.158923

ΔHf, kcal/mol:

23.41

Dipole, Da:

3.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.763572

Charge, e:

 1

Chem-info

IUPAC name:

11-ethyl-5-(2-methoxynaphthalen-1-yl)-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=C(C=CS4)C

DOS

IR

Vibrations