Geometry & MOs

Info

ID:

426224

PubChem CID:

135142793

Reduced:

SO5N6C26H28 (1)

Stoich.:

AB5C6D26E28 (1)

Weight, g/mol:

421.138151

ΔHf, kcal/mol:

-97.26

Dipole, Da:

8.99

IP(EA), eV:

 -8.05(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl]methyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

COC1=CC2=C(N(C(=S)N=C2C=C1OC)CCNC(=O)C3=CC4=C(N3)C=CC(=C4)C(=O)N5CCOCC5)N

DOS

IR

Vibrations