Geometry & MOs

Info

ID:

309814

PubChem CID:

126560407

Reduced:

N4O4F9C33H33 (1)

Stoich.:

A4B4C9D33E33 (1)

Weight, g/mol:

605.242038

ΔHf, kcal/mol:

-588.71

Dipole, Da:

3.73

IP(EA), eV:

 -8.72(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2S)-1-[5-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-2-yl]-N-[4-(2-ethyl-6-methoxyphenyl)-5-(5-methylpyridin-3-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

Drug info:

PubChemData

Smile

CC[C@@H]1C[C@@H](C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=NC=C(C=N4)OCCCC(=O)C

DOS

IR

Vibrations