Geometry & MOs

Info

ID:	230365
PubChem CID:	87570726
Reduced:	N2O8C18H21 (1)
Stoich.:	A2B8C18D21 (1)
Weight, g/mol:	394.137616
ΔH_f, kcal/mol:	-158.33
Dipole, Da:	10.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756944
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@]1([C@@H]([C@](CC[C@@]1(C(=O)C)C(=O)[O-])(C)O)[N+](=O)[O-])C2=CC=CC=C2[N+](=O)[O-]

DOS

IR

Vibrations