Geometry & MOs

Info

ID:	294579
PubChem CID:	117471703
Reduced:	BrFNO2C11H15 (1)
Stoich.:	ABCD2E11F15 (1)
Weight, g/mol:	292.069536
ΔH_f, kcal/mol:	-99.51
Dipole, Da:	4.48
IP(EA), eV:	-8.6(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3Z)-3-(3-carboxy-4-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-2-methyl-1H-pyrazole-5-carboxylic acid

Drug info:

PubChemData

Smile

CNCCC1=C(C=C(C(=C1Br)OC)OC)F

DOS

IR

Vibrations