Geometry & MOs

Info

ID:

424612

PubChem CID:

135123325

Reduced:

SF3N4O4C31H35 (1)

Stoich.:

AB3C4D4E31F35 (1)

Weight, g/mol:

667.294074

ΔHf, kcal/mol:

-253.29

Dipole, Da:

6.17

IP(EA), eV:

 -8.64(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)C(CC(=O)O)C3=CC(=C(C=C3)C)CN4CC(CC5=C(S4(O)O)C=C(C=C5)C(F)(F)F)C)C)N=N1

DOS

IR

Vibrations