Geometry & MOs

Info

ID:	187231
PubChem CID:	77547816
Reduced:	BrN3O3C23H34 (1)
Stoich.:	AB3C3D23E34 (1)
Weight, g/mol:	489.100599
ΔH_f, kcal/mol:	-124.68
Dipole, Da:	4.83
IP(EA), eV:	-8.51(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[1-(2-fluorophenyl)-5-(3-methoxyphenyl)sulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid

Drug info:

PubChemData

Smile

CCOC1CC2=C(C1N3CCN(CC3C)C4(CCN(CC4)C(=O)O)C)C=CC(=C2)Br

DOS

IR

Vibrations