Geometry & MOs

Info

ID:

425018

PubChem CID:

135124875

Reduced:

O3N4C16H18 (1)

Stoich.:

A3B4C16D18 (1)

Weight, g/mol:

620.27809

ΔHf, kcal/mol:

-89.72

Dipole, Da:

5.26

IP(EA), eV:

 -8.89(-0.67)

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-(3-hydroxypropyl)propanamide

Drug info:

PubChemData

Smile

C[C@H]1C[C@H](C2=C(N1C(=O)C)C=CC(=C2)C3=CN=CN3)NC(=O)O

DOS

IR

Vibrations