Geometry & MOs

Info

ID:

176884

PubChem CID:

76107594

Reduced:

S2O5N7C20H22 (1)

Stoich.:

A2B5C7D20E22 (1)

Weight, g/mol:

428.145103

ΔHf, kcal/mol:

-27.55

Dipole, Da:

8.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757340

Charge, e:

 1

Chem-info

IUPAC name:

ethyl 2'-chloro-1-ethylspiro[1-azoniabicyclo[4.1.0]heptane-7,11'-6H-benzo[c][1]benzothiepine]-4-carboxylate

Drug info:

PubChemData

Smile

CCCON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O

DOS

IR

Vibrations