Geometry & MOs

Info

ID:

431688

PubChem CID:

135171784

Reduced:

N3O4H21C22 (1)

Stoich.:

A3B4C21D22 (1)

Weight, g/mol:

651.188485

ΔHf, kcal/mol:

-57.57

Dipole, Da:

6.47

IP(EA), eV:

 -8.86(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)C1=CN(C2=C1C=C(C(=C2)O)C#CC3=CN=CN=C3)CC(=O)OC(C)(C)C

DOS

IR

Vibrations