Geometry & MOs

Info

ID:	56799
PubChem CID:	22390392
Reduced:	NO5C10H12 (1)
Stoich.:	AB5C10D12 (1)
Weight, g/mol:	326.120421
ΔH_f, kcal/mol:	-179.53
Dipole, Da:	3.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762139
Charge, e:	0

Chem-info

IUPAC name:

1-[3,5-dichloro-4-(3,3,5,5-tetramethylcyclohexyl)phenyl]ethanone

Drug info:

PubChemData

Smile

CC1C2C(C(=O)N2C(C1=O)C(=O)[O-])C(C)O

DOS

IR

Vibrations