Geometry & MOs

Info

ID:	177850
PubChem CID:	76242279
Reduced:	N4O6C21H22 (1)
Stoich.:	A4B6C21D22 (1)
Weight, g/mol:	421.11077
ΔH_f, kcal/mol:	-169.96
Dipole, Da:	3.54
IP(EA), eV:	-8.48(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate

Drug info:

PubChemData

Smile

C1COC2=C(O1)C=CC(=C2)NC(=O)NC(=O)COC(=O)C3CNNC3C4=CC=CC=C4

DOS

IR

Vibrations