Geometry & MOs

Info

ID:	295131
PubChem CID:	117518259
Reduced:	BrO4C16H17 (1)
Stoich.:	AB4C16D17 (1)
Weight, g/mol:	352.04226
ΔH_f, kcal/mol:	-135.98
Dipole, Da:	6.78
IP(EA), eV:	-9.23(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3Z)-3-(3-bromo-5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)-2-methyl-1H-pyrazole-5-carboxylic acid

Drug info:

PubChemData

Smile

C1CCC(C1)(C2=CC3=C(C=C2Br)OC4(O3)CCC4)C(=O)O

DOS

IR

Vibrations