Geometry & MOs

Info

ID:

424894

PubChem CID:

135124353

Reduced:

BrSO3C11H13 (1)

Stoich.:

ABC3D11E13 (1)

Weight, g/mol:

598.203211

ΔHf, kcal/mol:

-104.06

Dipole, Da:

4.85

IP(EA), eV:

 -10.3(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

C[C@](CC1=CC=C(C=C1)S(=O)(=O)C)(C=O)Br

DOS

IR

Vibrations