Geometry & MOs

Info

ID:

425000

PubChem CID:

135124796

Reduced:

SN2O2C15H18 (2)

Stoich.:

AB2C2D15E18 (2)

Weight, g/mol:

561.207962

ΔHf, kcal/mol:

-89.02

Dipole, Da:

5.72

IP(EA), eV:

 -8.98(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)[C@H](C3=CC(=C(S3)C)CN4C[C@@H](CC5=CC=CC=C5S4(=O)=O)C)C(C)(C)C(=O)O)C)N=N1

DOS

IR

Vibrations