Geometry & MOs

Info

ID:	230364
PubChem CID:	87570725
Reduced:	NSO8C19H27 (1)
Stoich.:	ABC8D19E27 (1)
Weight, g/mol:	393.129791
ΔH_f, kcal/mol:	-296.83
Dipole, Da:	8.04
IP(EA), eV:	-8.99(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

(1R,2R,3S,4R)-1-acetyl-2-ethyl-4-hydroxy-4-methyl-3-nitro-2-(2-nitrophenyl)cyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CC(=NOCCCCC1COC(OC1)(C)C(=O)O)C2=CC=C(C=C2)OS(=O)(=O)C

DOS

IR

Vibrations