Geometry & MOs

Info

ID:

424955

PubChem CID:

135124564

Reduced:

SF3O3N4C35H35 (1)

Stoich.:

AB3C3D4E35F35 (1)

Weight, g/mol:

606.26244

ΔHf, kcal/mol:

-180.82

Dipole, Da:

7.74

IP(EA), eV:

 -8.74(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-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)-N-(2-hydroxyethyl)propanamide

Drug info:

PubChemData

Smile

CC1CC2=C(C=C(C=C2)C(F)(F)F)S(N(C1)CC3=C(C=CC(=C3)C(CC(=O)NC4=CN=CC=C4)C5=C(C=C(C=C5)C#N)C)C)(O)O

DOS

IR

Vibrations