Geometry & MOs

Info

ID:	295099
PubChem CID:	117517256
Reduced:	BrClNO4H9C12 (1)
Stoich.:	ABCD4E9F12 (1)
Weight, g/mol:	346.0216
ΔH_f, kcal/mol:	-74.68
Dipole, Da:	4.39
IP(EA), eV:	-9.95(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6-bromo-4-fluoro-3-hydroxy-2-methoxyphenyl)cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

COCC1=C(C=C(C=C1Br)C2=NOC(=C2)C(=O)O)Cl

DOS

IR

Vibrations