Geometry & MOs

Info

ID:	150775
PubChem CID:	53790471
Reduced:	N3O3H18C20 (1)
Stoich.:	A3B3C18D20 (1)
Weight, g/mol:	330.219495
ΔH_f, kcal/mol:	-51.4
Dipole, Da:	10.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.010805
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

C1CC(=CC2=CC=CC=C2N)C3=C(C1)C(=O)[N+]4=C(N3)C=CC(=C4)C(=O)O

DOS

IR

Vibrations