Geometry & MOs

Info

ID:

424890

PubChem CID:

135124332

Reduced:

SO4N5H31C33 (1)

Stoich.:

AB4C5D31E33 (1)

Weight, g/mol:

596.212713

ΔHf, kcal/mol:

-17.83

Dipole, Da:

3.51

IP(EA), eV:

 -9.37(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-[4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-5-methylthiophen-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(=C\C(=O)NC4=CN=CC=C4)/C5=C(C=C(C=C5)C#N)C)C

DOS

IR

Vibrations