Geometry & MOs

Info

ID:

426182

PubChem CID:

135142022

Reduced:

O2F3N6H15C23 (1)

Stoich.:

A2B3C6D15E23 (1)

Weight, g/mol:

668.289323

ΔHf, kcal/mol:

-53.44

Dipole, Da:

5.08

IP(EA), eV:

 -9.12(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyrimidin-5-ylpropanamide

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)N3C=NC(=C3CC4=CN=NN42)C5=NC(=CO5)C6=CC(=CC=C6)C(F)(F)F

DOS

IR

Vibrations