Geometry & MOs

Info

ID:

192655

PubChem CID:

78297155

Reduced:

NO4F13C27H41 (1)

Stoich.:

AB4C13D27E41 (1)

Weight, g/mol:

495.230411

ΔHf, kcal/mol:

-864.26

Dipole, Da:

21.32

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.761189

Charge, e:

 0

Chem-info

IUPAC name:

1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCC(=O)OC(CC(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C[N+](C)(C)C

DOS

IR

Vibrations