Geometry & MOs

Info

ID:	395063
PubChem CID:	135024555
Reduced:	N2O8C35H48 (1)
Stoich.:	A2B8C35D48 (1)
Weight, g/mol:	242.053886
ΔH_f, kcal/mol:	-273.33
Dipole, Da:	4.49
IP(EA), eV:	-8.85(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-amino-3-methoxycarbonyl-4-nitrocyclohexa-2,4-diene-1-carboxylic acid

Drug info:

PubChemData

Smile

C[C@@H](CO)/C=C(/C)\C/C=C/CCC1=NC(=CO1)C2=NC(=CO2)[C@@H](C[C@H]3C[C@H](C[C@](O3)(C)OC)OCC4=CC=C(C=C4)OC)OC

DOS

IR

Vibrations