Geometry & MOs

Info

ID:	387340
PubChem CID:	134984998
Reduced:	NO6C24H35 (1)
Stoich.:	AB6C24D35 (1)
Weight, g/mol:	350.184172
ΔH_f, kcal/mol:	-184.1
Dipole, Da:	2.82
IP(EA), eV:	-8.63(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,3R,4R,5R)-5-hexyl-2,4-dinitro-3-phenylcyclohexan-1-ol

Drug info:

PubChemData

Smile

CC1=C[C@H]2[C@H](C[C@H](C[C@@]2(C)CCOCC3=CC=C(C=C3)OC)OCOC)[C@H](C1)[N+](=O)[O-]

DOS

IR

Vibrations