Geometry & MOs

Info

ID:

304413

PubChem CID:

124587480

Reduced:

S2O14H40C47 (1)

Stoich.:

A2B14C40D47 (1)

Weight, g/mol:

385.21139

ΔHf, kcal/mol:

-426.36

Dipole, Da:

10.8

IP(EA), eV:

 -9.34(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-5-methyl-1-piperidin-4-yltriazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]([C@@H]([C@@H]([C@H](COS(=O)(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6

DOS

IR

Vibrations