Geometry & MOs

Info

ID:

176797

PubChem CID:

76101159

Reduced:

ClN3O4H22C26 (1)

Stoich.:

AB3C4D22E26 (1)

Weight, g/mol:

457.214761

ΔHf, kcal/mol:

-102.71

Dipole, Da:

6.75

IP(EA), eV:

 -9.42(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

12-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione

Drug info:

PubChemData

Smile

C1CN2C(=NC3=C(C2=O)C=CC(=C3)NC(=O)C4CC=CCC4C(=O)O)C1=CC5=CC=C(C=C5)Cl

DOS

IR

Vibrations