Geometry & MOs

Info

ID:

311345

PubChem CID:

126590595

Reduced:

ClSN7O9C47H66 (1)

Stoich.:

ABC7D9E47F66 (1)

Weight, g/mol:

597.22572

ΔHf, kcal/mol:

-358.76

Dipole, Da:

6.67

IP(EA), eV:

 -8.51(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxypyridin-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)-N-propylpropane-2-sulfonamide

Drug info:

PubChemData

Smile

CC[C@@H]1C[C@@]1(C(=O)OC)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC3C[C@H]([C@H](C3)C)C)OC4=CC(=NC5=C4C=CC(=C5Cl)OCCN6CCOCC6)C7=CSC(=N7)NC(C)C

DOS

IR

Vibrations