Geometry & MOs

Info

ID:

424556

PubChem CID:

135123108

Reduced:

SN4O6C27H34 (1)

Stoich.:

AB4C6D27E34 (1)

Weight, g/mol:

729.294468

ΔHf, kcal/mol:

-171.8

Dipole, Da:

5.53

IP(EA), eV:

 -9.46(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[1-[[3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(C=CC(=C3)C(C(C)(C)C(=O)O)OCC4=CN(N=N4)C)C

DOS

IR

Vibrations