Geometry & MOs

Info

ID:

132575

PubChem CID:

51382485

Reduced:

ClSO4N5H25C28 (1)

Stoich.:

ABC4D5E25F28 (1)

Weight, g/mol:

477.082207

ΔHf, kcal/mol:

-72.22

Dipole, Da:

10.08

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.095289

Charge, e:

 -1

Chem-info

IUPAC name:

(5R)-5-[(2-fluorobenzoyl)amino]-1-(4-methoxyphenyl)-4,6-dioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-olate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)N2C(=C(C3=NC4=CC=CC=C4[NH+]=C32)C(=O)NC5=C(C6=C(S5)CCCC6)C(=O)OC)N)Cl

DOS

IR

Vibrations