Geometry & MOs

Info

ID:

424937

PubChem CID:

135124501

Reduced:

ClS2N5O5C28H32 (1)

Stoich.:

AB2C5D5E28F32 (1)

Weight, g/mol:

598.203211

ΔHf, kcal/mol:

-99.2

Dipole, Da:

8.24

IP(EA), eV:

 -9.25(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[3,2-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

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(SC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)C(=O)O)Cl

DOS

IR

Vibrations