Geometry & MOs

Info

ID:

313588

PubChem CID:

126616040

Reduced:

N7O9H41C45 (1)

Stoich.:

A7B9C41D45 (1)

Weight, g/mol:

570.272132

ΔHf, kcal/mol:

-189.42

Dipole, Da:

12.23

IP(EA), eV:

 -8.33(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[5-[butyl(methyl)carbamoyl]-2,4-dihydroxyphenyl]-4-(piperidin-4-ylmethyl)phenyl]-N-ethyl-1,2,4-triazole-3-carboxamide;hydrochloride

Drug info:

PubChemData

Smile

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6C=C7C=CC(=CC7=C6)N8/C(=C\9/C=C(C(=CC9=O)O)C(C)C)/NN=C8C(=O)NCC

DOS

IR

Vibrations