Geometry & MOs

Info

ID:	136410
PubChem CID:	52035516
Reduced:	O3N6C29H46 (1)
Stoich.:	A3B6C29D46 (1)
Weight, g/mol:	501.331505
ΔH_f, kcal/mol:	-123.01
Dipole, Da:	4.78
IP(EA), eV:	-8.51(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1CCCC(C1)N2CCN(CC2)C(=O)CCN3C4CCCCC4N5C(=NN=C5C3=O)C6CCCCC6

DOS

IR

Vibrations