Geometry & MOs

Info

ID:	372621
PubChem CID:	131301044
Reduced:	BrINOC11H13 (1)
Stoich.:	ABCDE11F13 (1)
Weight, g/mol:	212.079707
ΔH_f, kcal/mol:	19.78
Dipole, Da:	2.69
IP(EA), eV:	-9.01(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-ethoxy-2-oxoethyl)-1-methylpyrazole-3-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1I)Br)[C@H](C2CC2)N

DOS

IR

Vibrations