Geometry & MOs

Info

ID:	299630
PubChem CID:	117688210
Reduced:	ON2C4H7 (2)
Stoich.:	AB2C4D7 (2)
Weight, g/mol:	421.06409
ΔH_f, kcal/mol:	-42.61
Dipole, Da:	5.36
IP(EA), eV:	-10.0(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-chlorophenyl)-3-[[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](CC[C@H]1N=[N+]=[N-])NC(=O)O

DOS

IR

Vibrations