Geometry & MOs

Info

ID:	124093
PubChem CID:	50872355
Reduced:	FO2N3H18C24 (1)
Stoich.:	AB2C3D18E24 (1)
Weight, g/mol:	308.079707
ΔH_f, kcal/mol:	23.69
Dipole, Da:	1.11
IP(EA), eV:	-8.67(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3N2)OCC4=CC=CC=C4F

DOS

IR

Vibrations