Geometry & MOs

Info

ID:

132841

PubChem CID:

51430406

Reduced:

ClFNSO2H10C13 (1)

Stoich.:

ABCDE2F10G13 (1)

Weight, g/mol:

405.167514

ΔHf, kcal/mol:

-61.54

Dipole, Da:

2.15

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.108277

Charge, e:

 -1

Chem-info

IUPAC name:

6-ethyl-2-[3-methyl-5-[[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]pyrazol-1-yl]pyrimidin-4-olate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)F)[N-]S(=O)(=O)C2=CC(=CC=C2)Cl

DOS

IR

Vibrations