Geometry & MOs

Info

ID:

186975

PubChem CID:

77509746

Reduced:

ClN2O3C27H37 (1)

Stoich.:

AB2C3D27E37 (1)

Weight, g/mol:

676.398001

ΔHf, kcal/mol:

-117.63

Dipole, Da:

5.78

IP(EA), eV:

 -8.61(0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1CC(C(CN1CC2=CC=C(C=C2)Cl)C)NCCCOC3=CC=CC=C3CCC(=O)OC

DOS

IR

Vibrations