Geometry & MOs

Info

ID:	396360
PubChem CID:	135028209
Reduced:	N3F6H11C17 (1)
Stoich.:	A3B6C11D17 (1)
Weight, g/mol:	400.163436
ΔH_f, kcal/mol:	-207.87
Dipole, Da:	2.46
IP(EA), eV:	-9.61(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-(4-hydroxy-3-nitrophenyl)-3,3,5-trimethylcyclohexyl]-2-nitrophenol

Drug info:

PubChemData

Smile

C1=CC(=CC=C1/C=N/NC(C#N)C2=CC=C(C=C2)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations