Geometry & MOs

Info

ID:

424696

PubChem CID:

135123650

Reduced:

ClO3N5C33H44 (1)

Stoich.:

AB3C5D33E44 (1)

Weight, g/mol:

680.245075

ΔHf, kcal/mol:

-78.7

Dipole, Da:

4.79

IP(EA), eV:

 -9.08(0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C=C(N=N1)CCC(C2=CC(=C(C=C2)Cl)CN3CC(=O)N(CC(C3)(C)C)C)C(C)(C)C(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations