Geometry & MOs

Info

ID:

180185

PubChem CID:

76592915

Reduced:

ON3C12H16 (3)

Stoich.:

AB3C12D16 (3)

Weight, g/mol:

708.17459

ΔHf, kcal/mol:

-17.69

Dipole, Da:

6.09

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.948699

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1=[N+](C=CC(=C1)C2C3CC(CCC3NN2)NC(=O)C4(CCN(C4)CC(=O)N5CCN(CC5)C6=CC=C(C=C6)C7=NC=CC=N7)OC)C

DOS

IR

Vibrations