Geometry & MOs

Info

ID:	27031
PubChem CID:	812850
Reduced:	ClN3O3C17H20 (1)
Stoich.:	AB3C3D17E20 (1)
Weight, g/mol:	343.189592
ΔH_f, kcal/mol:	-58.78
Dipole, Da:	4.24
IP(EA), eV:	-9.01(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N1CCC[C@@H](C1)C2=NC(=NO2)C3=CC(=CC=C3)OC)Cl

DOS

IR

Vibrations