Geometry & MOs

Info

ID:	36455
PubChem CID:	8007042
Reduced:	ON4H17C18 (1)
Stoich.:	AB4C17D18 (1)
Weight, g/mol:	387.18821
ΔH_f, kcal/mol:	77.29
Dipole, Da:	4.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.798390
Charge, e:	0

Chem-info

IUPAC name:

N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetamide

Drug info:

PubChemData

Smile

C[NH+](CC1=CC=CC=C1C#N)CC2=NC(=O)C3=CC=CC=C3N2

DOS

IR

Vibrations