Geometry & MOs

Info

ID:

308212

PubChem CID:

125321478

Reduced:

C24O25H34 (1)

Stoich.:

A24B25C34 (1)

Weight, g/mol:

491.123895

ΔHf, kcal/mol:

-1073.13

Dipole, Da:

11.89

IP(EA), eV:

 -10.51(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(5S)-4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-5H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide

Drug info:

PubChemData

Smile

[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O)O[C@H]2[C@H]([C@H]([C@@H](O[C@H]2C(=O)O)O[C@H]3[C@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@H]4[C@H]([C@@H]([C@@H](O[C@H]4C(=O)O)O)O)O)O)O)O)O)C(=O)O)O)O

DOS

IR

Vibrations