Geometry & MOs

Info

ID:	426580
PubChem CID:	135150588
Reduced:	FSO3N5C17H18 (1)
Stoich.:	ABC3D5E17F18 (1)
Weight, g/mol:	489.167554
ΔH_f, kcal/mol:	-38.47
Dipole, Da:	5.82
IP(EA), eV:	-9.57(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-butan-2-ylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid

Drug info:

PubChemData

Smile

C1C[C@H]2[C@H]3CN(C[C@H]3[C@@H]1N2S(=O)(=O)C4=CC=C(C=C4)F)C(=O)C5=NNN=C5

DOS

IR

Vibrations