Geometry & MOs

Info

ID:

307173

PubChem CID:

125275611

Reduced:

NO16C54H55 (1)

Stoich.:

AB16C54D55 (1)

Weight, g/mol:

475.103577

ΔHf, kcal/mol:

-523.56

Dipole, Da:

2.52

IP(EA), eV:

 -8.62(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(5S)-5-(4-tert-butylphenyl)sulfonyl-4-oxo-5H-pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OCC3=CC=CC=C3)OC4=CC=C(C=C4)OC)COCC5=CC=CC=C5)OCC6=CC=CC=C6)N7C(=O)C8=CC=CC=C8C7=O)OC(=O)C)OC(=O)C

DOS

IR

Vibrations