Geometry & MOs

Info

ID:	294953
PubChem CID:	117509096
Reduced:	BrO3C15H19 (1)
Stoich.:	AB3C15D19 (1)
Weight, g/mol:	326.05176
ΔH_f, kcal/mol:	-122.71
Dipole, Da:	4.95
IP(EA), eV:	-9.71(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6-bromo-3-hydroxy-2,4-dimethylphenyl)cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

COCC1=C(C=CC(=C1)Br)C2(CCCCC2)C(=O)O

DOS

IR

Vibrations