Geometry & MOs

Info

ID:	136405
PubChem CID:	52034562
Reduced:	O2N5C21H33 (1)
Stoich.:	A2B5C21D33 (1)
Weight, g/mol:	441.23516
ΔH_f, kcal/mol:	-76.76
Dipole, Da:	6.49
IP(EA), eV:	-9.91(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-ethyl-4-oxo-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)-N-[3-(trifluoromethyl)cyclohexyl]propanamide

Drug info:

PubChemData

Smile

C1CCC(CC1)CCCNC(=O)CCN2C3CCCCC3N4C=NN=C4C2=O

DOS

IR

Vibrations