Geometry & MOs

Info

ID:	137121
PubChem CID:	52154116
Reduced:	NCl2O4H12C17 (1)
Stoich.:	AB2C4D12E17 (1)
Weight, g/mol:	398.171596
ΔH_f, kcal/mol:	-68.34
Dipole, Da:	2.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.775425
Charge, e:	-1

Chem-info

IUPAC name:

[(2S)-2-(4-ethoxy-3-methoxyphenyl)-1-methyl-4,5-dioxopyrrolidin-3-ylidene]-(1,3,5-trimethylpyrazol-4-yl)methanolate

Drug info:

PubChemData

Smile

CC1=CC=C(O1)C(=O)C2=C(C(=O)N([C@H]2C3=CC(=C(C=C3)Cl)Cl)C)[O-]

DOS

IR

Vibrations