Geometry & MOs

Info

ID:	217882
PubChem CID:	85088530
Reduced:	SO2N4C22H24 (1)
Stoich.:	AB2C4D22E24 (1)
Weight, g/mol:	408.23006
ΔH_f, kcal/mol:	38.3
Dipole, Da:	3.99
IP(EA), eV:	-8.69(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[5-[2-(4-acetyloxyphenyl)propan-2-yl]-2-methylcyclohexyl]phenyl] acetate

Drug info:

PubChemData

Smile

C1CC2=CC=CC=C2C(=NOCC(CSC3=NNC(=N3)CC4=CC=CC=C4)O)C1

DOS

IR

Vibrations