Geometry & MOs

Info

ID:	28419
PubChem CID:	827463
Reduced:	ClNO2C8H8 (1)
Stoich.:	ABC2D8E8 (1)
Weight, g/mol:	184.14633
ΔH_f, kcal/mol:	-82.92
Dipole, Da:	3.36
IP(EA), eV:	-9.06(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-4-tert-butyl-2-hydroxy-2-methylcyclohexan-1-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1N)C(=O)O)Cl

DOS

IR

Vibrations