Geometry & MOs

Info

ID:

424896

PubChem CID:

135124364

Reduced:

SO5N6C32H40 (1)

Stoich.:

AB5C6D32E40 (1)

Weight, g/mol:

616.15809

ΔHf, kcal/mol:

-113.33

Dipole, Da:

3.45

IP(EA), eV:

 -8.88(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-[5-chloro-4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]thiophen-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(C=CC(=C3)C(CC(=O)NCCOC)C4=C(C5=C(C=C4)N(N=N5)CC)C)C

DOS

IR

Vibrations