Geometry & MOs

Info

ID:

424817

PubChem CID:

135124056

Reduced:

N3O4C23H29 (1)

Stoich.:

A3B4C23D29 (1)

Weight, g/mol:

720.251223

ΔHf, kcal/mol:

-110.07

Dipole, Da:

4.77

IP(EA), eV:

 -8.59(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C2=C(C=C(C(=C2N=N1)C)[C@@H](C3=CC(=C(C=C3)C)CO)C(C)(C)C(=O)O)OC

DOS

IR

Vibrations