Geometry & MOs

Info

ID:

188349

PubChem CID:

77702730

Reduced:

SO4N8C26H34 (1)

Stoich.:

AB4C8D26E34 (1)

Weight, g/mol:

411.158092

ΔHf, kcal/mol:

-55.79

Dipole, Da:

10.87

IP(EA), eV:

 -8.43(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

N-[4-amino-1-(cyclopropylmethyl)-3-methyl-2,6-dioxopyrimidin-3-ium-5-ylidene]-5-[(3-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)C1=NN(C(=C1)NC(=O)NC2=CC=C(C=C2)OC3=CC(=NC=C3)NS(=O)(=O)C)C4CCC5C(C4)CNN5

DOS

IR

Vibrations