Geometry & MOs

Info

ID:

431886

PubChem CID:

135172007

Reduced:

O3N4C28H38 (1)

Stoich.:

A3B4C28D38 (1)

Weight, g/mol:

583.280396

ΔHf, kcal/mol:

-85.69

Dipole, Da:

9.74

IP(EA), eV:

 -8.44(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3R)-3-[4-[[1-(3-methylbutanoyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate

Drug info:

PubChemData

Smile

CC(C)CN(C1CCC(CC1)OC)C2=C(C=C(C=C2)C(C)CC(=O)OC)NC3=NC=C(C=C3)C#N

DOS

IR

Vibrations