Geometry & MOs

Info

ID:	391175
PubChem CID:	135003369
Reduced:	N3O7C26H39 (1)
Stoich.:	A3B7C26D39 (1)
Weight, g/mol:	427.163102
ΔH_f, kcal/mol:	-233.83
Dipole, Da:	5.06
IP(EA), eV:	-8.68(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl (2R,3R,4S,6R)-6-hydroxy-2-(4-methylphenyl)-3-nitro-4-phenylcyclohexane-1,1-dicarboxylate

Drug info:

PubChemData

Smile

CCN(CC)/C(=C(/C(C(=O)NC(C)(C)CC(C)(C)C)C(=O)OC)\C(=O)OC)/C1=CC=CC=C1[N+](=O)[O-]

DOS

IR

Vibrations