Geometry & MOs

Info

ID:

166744

PubChem CID:

74728024

Reduced:

N2O6C27H35 (1)

Stoich.:

A2B6C27D35 (1)

Weight, g/mol:

484.136474

ΔHf, kcal/mol:

-181.21

Dipole, Da:

7.71

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.774273

Charge, e:

 1

Chem-info

IUPAC name:

[2-methoxy-4-(3-oxo-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate

Drug info:

PubChemData

Smile

CC[NH+](CC)CCN1C(C(=C(C2=CC=C(C=C2)OCC)O)C(=O)C1=O)C3=C(C=CC(=C3)OC)OC

DOS

IR

Vibrations